UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.36 0.69 -18.14 1 5 0 73 271.386 5 ↓
Mid Mid (pH 6-8) 0.36 1.84 -41.35 2 5 0 74 272.394 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.36 1.88 -14.53 1 5 0 73 271.386 5 ↓
Mid Mid (pH 6-8) 0.36 2.83 -55.4 2 5 1 74 272.394 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 1.89 -17.9 1 5 0 73 299.44 6 ↓
Mid Mid (pH 6-8) 1.03 2.96 -56.08 2 5 1 74 300.448 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.03 1.58 -15.94 1 5 0 73 299.44 6 ↓
Mid Mid (pH 6-8) 1.03 2.86 -53.04 2 5 1 74 300.448 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.01 -1.11 -17.59 2 5 0 87 257.359 4 ↓
Lo Low (pH 4.5-6) -0.01 -0.37 -65.62 3 5 1 89 258.367 4 ↓
Lo Low (pH 4.5-6) -0.01 1.08 -63.76 3 5 1 88 258.367 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.01 -0.52 -15.88 2 5 0 87 257.359 4 ↓
Lo Low (pH 4.5-6) -0.01 -0.18 -61.39 3 5 1 89 258.367 4 ↓
Lo Low (pH 4.5-6) -0.01 1.45 -56.58 3 5 1 88 258.367 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(ethylamino)propanenitrile (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 1.52 -18.1 1 5 0 73 285.413 6 ↓
Mid Mid (pH 6-8) 0.74 2.72 -57.05 2 5 1 74 286.421 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(ethylamino)propanenitrile (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.74 2.74 -14.16 1 5 0 73 285.413 6 ↓
Mid Mid (pH 6-8) 0.74 1.94 -57.88 2 5 1 74 286.421 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 2.48 -16.01 1 5 0 73 299.44 7 ↓
Mid Mid (pH 6-8) 1.24 4.59 -58.98 2 5 1 74 300.448 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.24 3.5 -14.13 1 5 0 73 299.44 7 ↓
Mid Mid (pH 6-8) 1.24 2.71 -58.07 2 5 1 74 300.448 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(ethylamino)propanoic (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.78 4.68 -88.2 3 6 1 95 305.42 7 ↓
Hi High (pH 8-9.5) -1.78 3.77 -52.18 2 6 0 91 304.412 7 ↓
Mid Mid (pH 6-8) -1.78 2.2 -45.76 2 6 0 94 304.412 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(ethylamino)propanoic (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.78 4.55 -93.93 3 6 1 95 305.42 7 ↓
Hi High (pH 8-9.5) -1.78 4.36 -45.28 2 6 0 91 304.412 7 ↓
Mid Mid (pH 6-8) -1.78 2.59 -39.95 2 6 0 94 304.412 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]propanamide (2S)-2-amino-2-cyclopropyl-3-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.07 -3.51 -58.32 5 6 1 108 276.382 5 ↓
Mid Mid (pH 6-8) -1.07 -3.78 -13.57 4 6 0 106 275.374 5 ↓
Lo Low (pH 4.5-6) -1.07 -1.14 -60.86 5 6 1 108 276.382 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]propanamide (2R)-2-amino-2-cyclopropyl-3-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.07 -3.5 -58.84 5 6 1 108 276.382 5 ↓
Mid Mid (pH 6-8) -1.07 -3.34 -15.7 4 6 0 106 275.374 5 ↓
Lo Low (pH 4.5-6) -1.07 -1.32 -50.12 5 6 1 108 276.382 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.06 -0.01 -12.69 2 6 0 90 290.385 6 ↓
Mid Mid (pH 6-8) 0.06 0.18 -53.11 3 6 1 91 291.393 6 ↓
Lo Low (pH 4.5-6) 0.06 2.16 -54.01 3 6 1 91 291.393 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.06 0.49 -13.18 2 6 0 90 290.385 6 ↓
Mid Mid (pH 6-8) 0.06 0.28 -53.92 3 6 1 91 291.393 6 ↓
Lo Low (pH 4.5-6) 0.06 2.25 -50.47 3 6 1 91 291.393 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.44 1.39 -12.73 2 6 0 90 304.412 7 ↓
Mid Mid (pH 6-8) 0.44 1.1 -52.62 3 6 1 91 305.42 7 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.44 0.86 -14.86 2 6 0 90 304.412 7 ↓
Mid Mid (pH 6-8) 0.44 1.21 -58.44 3 6 1 91 305.42 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(ethylamino)propanamide (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.32 0.19 -59.54 4 6 1 97 304.436 7 ↓
Hi High (pH 8-9.5) -0.32 -1.01 -16.59 3 6 0 93 303.428 7 ↓
Lo Low (pH 4.5-6) -0.32 -0.71 -54.89 4 6 1 94 304.436 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(ethylamino)propanamide (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.32 -1.37 -56.49 4 6 1 97 304.436 7 ↓
Hi High (pH 8-9.5) -0.32 -0.88 -14.4 3 6 0 93 303.428 7 ↓
Lo Low (pH 4.5-6) -0.32 1.27 -57.12 4 6 1 94 304.436 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(propylamino)propanoic (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.28 2.97 -45.05 2 6 0 94 318.439 8 ↓
Hi High (pH 8-9.5) -1.28 4.53 -52.24 2 6 0 91 318.439 8 ↓
Mid Mid (pH 6-8) -1.28 5.44 -89.23 3 6 1 95 319.447 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(propylamino)propanoic (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.28 5.18 -41.74 2 6 0 94 318.439 8 ↓
Hi High (pH 8-9.5) -1.28 4.06 -44.69 2 6 0 91 318.439 8 ↓
Mid Mid (pH 6-8) -1.28 5.07 -81.81 3 6 1 95 319.447 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(isopropylamino)propanoic (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.49 2.46 -40.88 2 6 0 94 318.439 7 ↓
Hi High (pH 8-9.5) -1.49 4.75 -53.78 2 6 0 91 318.439 7 ↓
Mid Mid (pH 6-8) -1.49 4.48 -81.31 3 6 1 95 319.447 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(isopropylamino)propanoic (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.49 2.61 -39.46 2 6 0 94 318.439 7 ↓
Hi High (pH 8-9.5) -1.49 3.66 -46.6 2 6 0 91 318.439 7 ↓
Mid Mid (pH 6-8) -1.49 4.64 -75.14 3 6 1 95 319.447 7 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 1.68 -12.64 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 0.81 2.91 -48.12 2 6 1 80 319.447 8 ↓
Mid Mid (pH 6-8) 0.81 3.88 -46.61 2 6 0 77 319.447 8 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 2.01 -13.4 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 0.81 3.28 -55.96 2 6 1 80 319.447 8 ↓
Mid Mid (pH 6-8) 0.81 3.32 -51.65 2 6 1 77 319.447 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(methylamino)propanamide (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.69 -1.2 -57.79 4 6 1 97 290.409 6 ↓
Hi High (pH 8-9.5) -0.69 -3.68 -15.58 3 6 0 93 289.401 6 ↓
Mid Mid (pH 6-8) -0.69 -1.49 -47.3 4 6 1 94 290.409 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(methylamino)propanamide (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.69 -1.57 -53.29 4 6 1 97 290.409 6 ↓
Hi High (pH 8-9.5) -0.69 -1.91 -16.96 3 6 0 93 289.401 6 ↓
Mid Mid (pH 6-8) -0.69 0.5 -53.72 4 6 1 94 290.409 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(propylamino)propanamide (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.18 0.95 -60.47 4 6 1 97 318.463 8 ↓
Hi High (pH 8-9.5) 0.18 -0.26 -16.62 3 6 0 93 317.455 8 ↓
Lo Low (pH 4.5-6) 0.18 0.07 -55.1 4 6 1 94 318.463 8 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(propylamino)propanamide (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.18 -0.93 -53.07 4 6 1 97 318.463 8 ↓
Hi High (pH 8-9.5) 0.18 -0.33 -15.77 3 6 0 93 317.455 8 ↓
Lo Low (pH 4.5-6) 0.18 1.02 -57.02 4 6 1 94 318.463 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(isopropylamino)propanamide (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 0.32 -56.79 4 6 1 97 318.463 7 ↓
Hi High (pH 8-9.5) -0.02 -0.83 -14.32 3 6 0 93 317.455 7 ↓
Lo Low (pH 4.5-6) -0.02 1.2 -58.77 4 6 1 94 318.463 7 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(isopropylamino)propanamide (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 -0.82 -48.12 4 6 1 97 318.463 7 ↓
Hi High (pH 8-9.5) -0.02 0.1 -15.53 3 6 0 93 317.455 7 ↓
Lo Low (pH 4.5-6) -0.02 1.29 -58.75 4 6 1 94 318.463 7 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]propanoic (2S)-2-amino-2-cyclopropyl-3-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.53 2.36 -89.25 4 6 1 106 277.366 5 ↓
Hi High (pH 8-9.5) -2.53 0.42 -55.09 2 6 -1 104 275.35 5 ↓
Hi High (pH 8-9.5) -2.53 2.03 -45.97 3 6 0 105 276.358 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]propanoic (2R)-2-amino-2-cyclopropyl-3-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.53 2.59 -96.92 4 6 1 106 277.366 5 ↓
Hi High (pH 8-9.5) -2.53 -0.05 -50.79 2 6 -1 104 275.35 5 ↓
Hi High (pH 8-9.5) -2.53 2.38 -55.29 3 6 0 105 276.358 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(methylamino)propanoic (2R)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.16 3.51 -86.97 3 6 1 95 291.393 6 ↓
Hi High (pH 8-9.5) -2.16 0.48 -52.84 1 6 -1 90 289.377 6 ↓
Hi High (pH 8-9.5) -2.16 3.29 -45.68 2 6 0 91 290.385 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-(methylamino)propanoic (2S)-2-cyclopropyl-3-[[(3R)-1,1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.16 3.75 -96.29 3 6 1 95 291.393 6 ↓
Hi High (pH 8-9.5) -2.16 1.36 -49.94 1 6 -1 90 289.377 6 ↓
Hi High (pH 8-9.5) -2.16 2.81 -56.8 2 6 0 91 290.385 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.44 1.26 -13.3 1 6 0 76 304.412 7 ↓
Mid Mid (pH 6-8) 0.44 2.52 -54.33 2 6 1 80 305.42 7 ↓
Mid Mid (pH 6-8) 0.44 2.19 -50.27 2 6 1 77 305.42 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.44 0.61 -13.27 1 6 0 76 304.412 7 ↓
Mid Mid (pH 6-8) 0.44 3.04 -52.11 2 6 1 77 305.42 7 ↓
Mid Mid (pH 6-8) 0.44 2.07 -51.58 2 6 1 80 305.42 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 2.16 -13.09 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 0.81 4.55 -54.03 2 6 1 77 319.447 8 ↓
Mid Mid (pH 6-8) 0.81 3.35 -52 2 6 1 80 319.447 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 2.6 -12.58 1 6 0 76 318.439 8 ↓
Mid Mid (pH 6-8) 0.81 3.58 -53.26 2 6 1 77 319.447 8 ↓
Mid Mid (pH 6-8) 0.81 2.83 -46.26 2 6 1 80 319.447 8 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S)-2-cyclopropyl-1-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.09 2.9 -54.27 2 3 1 51 218.342 4 ↓
Hi High (pH 8-9.5) 1.09 1.8 -9.81 1 3 0 46 217.334 4 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R)-2-cyclopropyl-1-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.09 2.9 -55.23 2 3 1 51 218.342 4 ↓
Hi High (pH 8-9.5) 1.09 2.04 -10.04 1 3 0 46 217.334 4 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(1S)-2-cyclopropyl-1-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.09 2.86 -54.31 2 3 1 51 218.342 4 ↓
Hi High (pH 8-9.5) 1.09 1.87 -10.49 1 3 0 46 217.334 4 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(1R)-2-cyclopropyl-1-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.09 3 -55.54 2 3 1 51 218.342 4 ↓
Hi High (pH 8-9.5) 1.09 2.02 -10.97 1 3 0 46 217.334 4 ↓

Analogs

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Popular Name: (3R,4S)-4-[[(1S)-2-cyclopropyl-1-methyl-ethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[[(1S)-2-cyclopropyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 0.04 -50.58 3 4 1 71 234.341 4 ↓
Mid Mid (pH 6-8) 0.17 -0.93 -10.9 2 4 0 66 233.333 4 ↓

Analogs

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Popular Name: (3R,4S)-4-[[(1R)-2-cyclopropyl-1-methyl-ethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[[(1R)-2-cyclopropyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 0.26 -49.58 3 4 1 71 234.341 4 ↓
Mid Mid (pH 6-8) 0.17 -0.67 -10.85 2 4 0 66 233.333 4 ↓

Analogs

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Popular Name: (3R,4R)-4-[[(1S)-2-cyclopropyl-1-methyl-ethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[[(1S)-2-cyclopropyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 -0.41 -52.41 3 4 1 71 234.341 4 ↓
Mid Mid (pH 6-8) 0.17 -1.43 -12.04 2 4 0 66 233.333 4 ↓

Analogs

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Popular Name: (3R,4R)-4-[[(1R)-2-cyclopropyl-1-methyl-ethyl]amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[[(1R)-2-cyclopropyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.17 -0.46 -54.04 3 4 1 71 234.341 4 ↓
Mid Mid (pH 6-8) 0.17 -1.35 -12.48 2 4 0 66 233.333 4 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(cyclopropylmethyl)propyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(1S)-1-(cyclopropylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 3.31 -52.59 2 3 1 51 232.369 5 ↓
Hi High (pH 8-9.5) 1.62 2.72 -9.79 1 3 0 46 231.361 5 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(cyclopropylmethyl)propyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R)-1-(cyclopropylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 3.5 -55.79 2 3 1 51 232.369 5 ↓
Hi High (pH 8-9.5) 1.62 2.62 -9.95 1 3 0 46 231.361 5 ↓

Parameters Provided:

ring.id = 270279
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 270279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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