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Quick Search ZINC ID or SMILES

Synonyms (0)
Vendors (2)
Annotations (1)
Representations (2)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (1)
Analogs (8)

ZINC37087735

37087735

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
November 20^th, 2009	20	Yes

Popular Name: (3R)-3-[(1-isobutyl-3-methyl-butyl)amino]-3-(2-thienyl)propanoic (3R)-3-[(1-isobutyl-3-methyl-but…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

PubChem
- 43727579

Vendors

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	9.14	-27.66	2	3	0	57	297.464	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	8.79	-43.49	1	3	-1	52	296.456	9	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Rings

Thiophene

Analogs ( Draw Identity 99% 90% 80% 70% )

Zinc Item 13389105

Zinc Item 13389105

Analogs

37012941
37012943
37012948
37043224
37043226

Popular Name: (3S)-3-(3-cyclopentylpropanoylamino)-3-(2-thienyl)propanoic (3S)-3-(3-cyclopentylpropanoylam…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.72	-49.06	1	4	-1	69	294.396	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC13389105

Zinc Item 13389103

Zinc Item 13389103

Analogs

37012948
37043224
37043226
37043227
37043249

Popular Name: (3R)-3-(3-cyclopentylpropanoylamino)-3-(2-thienyl)propanoic (3R)-3-(3-cyclopentylpropanoylam…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.74	7.73	-48.39	1	4	-1	69	294.396	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC13389103

Zinc Item 1560916

Zinc Item 1560916

Analogs

2030255
37012927
37012930
37012932
37012935

Popular Name: (3R)-3-propionamido-3-(2-thienyl)propionate (3R)-3-propionamido-3-(2-thienyl…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	-1.45	-53.77	1	4	-1	69	226.277	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC01560916

Zinc Item 2030255

Zinc Item 2030255

Analogs

37012927
37012930
37012932
37012935
37012936

Popular Name: (3S)-3-propionamido-3-(2-thienyl)propionate (3S)-3-propionamido-3-(2-thienyl…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	-1.18	-49.37	1	4	-1	69	226.277	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC02030255

Zinc Item 12912472

Zinc Item 12912472

Analogs

37012941
37012943
37043221
37043222
37043242

Popular Name: (3S)-3-(cyclopropanecarbonylamino)-3-(2-thienyl)propanoic (3S)-3-(cyclopropanecarbonylamin…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	5.08	-50	1	4	-1	69	238.288	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC12912472

Zinc Item 12912469

Zinc Item 12912469

Analogs

12912472
37012941
37012943
37043221
37043222

Popular Name: (3R)-3-(cyclopropanecarbonylamino)-3-(2-thienyl)propanoic (3R)-3-(cyclopropanecarbonylamin…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	4.63	-53.79	1	4	-1	69	238.288	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC12912469

Zinc Item 13389052

Zinc Item 13389052

Analogs

37043221
37043222
37043228
37043229
37043230

Popular Name: (3R)-3-(cyclopentanecarbonylamino)-3-(2-thienyl)propanoic (3R)-3-(cyclopentanecarbonylamin…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	5.68	-53.93	1	4	-1	69	266.342	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC13389052

Zinc Item 13389053

Zinc Item 13389053

Analogs

37043221
37043222
37043228
37043229
37043230

Popular Name: (3S)-3-(cyclopentanecarbonylamino)-3-(2-thienyl)propanoic (3S)-3-(cyclopentanecarbonylamin…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	6.19	-49.35	1	4	-1	69	266.342	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC13389053

Synonyms (0)
Vendors (2)
Annotations (1)
Representations (2)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (1)
Analogs (8)