UCSF

ZINC01532578

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 9 No

Popular Name: 4-Methyl-2-oxovaleric acid 4-Methyl-2-oxovaleric acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 332360-07-3 , 4502-00-5 , 51828-95-6 , 816-66-0 , 93778-31-5 , [4502-00-5] , [51828-95-6] , [816-66-0] , [93778-31-5]

Other Names:

2-keto-4-methyl-pentanoate; 2-ketoisocaproate; 2-oxo-4-methylpentanoate; 2-oxoisocaproate; 2K-4CH3-PENTANOATE; 4-methyl-2-oxopentanoate; 816-66-0; alpha-ketoisocaproate; alpha-oxoisocaproate

2-Keto-4-methylpentanoic acid; 2-keto-4-Methylvalerate; 2-keto-4-Methylvaleric acid; 2-Ketoisocaproate; 2-Ketoisocaproic acid; 2-Oxo-4-methylpentanoate; 2-Oxo-4-methylpentanoic acid; 2-Oxo-4-methylvalerate; 2-Oxo-4-methylvaleric acid; 2-Oxoisocaproate; 2-

2-Keto-4-Methylvalerate; 2-Keto-4-Methylvaleric acid; 2-Ketoisocaproate; 2-Ketoisocaproic acid; 2-Oxo-4-methylpentanoate; 2-Oxo-4-methylpentanoic acid; 2-Oxo-4-methylvalerate; 2-Oxo-4-methylvaleric acid; 2-Oxoisocaproate; 2-Oxoisocaproic acid; 2-Oxoleucin

2-Keto-4-Methylvalerate;2-Keto-4-Methylvaleric acid;2-Ketoisocaproate;2-Ketoisocaproic acid;2-Oxo-4-methylpentanoate;2-Oxo-4-methylpentanoic acid;2-Oxo-4-methylvalerate;2-Oxo-4-methylvaleric acid;2-Oxoisocaproate;2-Oxoisocaproic acid;2-Oxoleucine;4-Methyl

2-keto-4-Methylvaleric acid; 2-Ketoisocaproic acid; 2-oxo-4-methylpentanoate; 2-Oxo-4-methylpentanoic acid; 2-Oxo-4-methylvaleric acid; 2-Oxoisocaproic acid; 2-Oxoleucine; 4-methyl-2-oxo-Valeric acid; 4-methyl-2-oxopentanoate; 4-Methyl-2-oxopentanoic acid

2-KETOISOCAPROIC ACID; 2-Oxo-4-Methylpentanoic Acid; 2-Oxoisocaproate; 2-Oxoisocaproic acid; 2-keto-4-methyl-pentanoate; 2-oxo-4-methylpentanoate; 2K-4CH3-PENTANOATE; 4-Methyl-2-oxopentanoate; 4-Methyl-2-oxopentanoic acid; 4-Methyl-2-oxovaleric acid; Isop

2-ketoisocaproicacidsodiumsalt

2-Methyl-5-oxopentanoic acid

2-Oxo-4-Methylpentanoic Acid

2-Oxoisocaproate; 4-Methyl-2-oxopentanoate; 816-66-0; C00233

2-Oxoisocaproate; 4-methyl-2-oxopentanoate; alpha-ketoisocaproate

4-methyl-2-oxo-pentanoate sodium

4-Methyl-2-oxo-pentanoic acid

4-Methyl-2-oxo-sodium pentanoate

4-methyl-2-oxopentanoate

4-Methyl-2-oxopentanoic acid

4-Methyl-2-oxopentanoic acid sodium salt

4-Methyl-2-oxopentanoic acid, sodium salt, hydrate, 98+%

4-Methyl-2-oxovaleric acid calcium salt

4-Methyl-2-oxovaleric acid calcium(Keto leucine Calium Salt)

4-Methyl-2-oxovaleric acid, 98%

4-Methyl-2-oxovalericacid

?-Ketoisocaproic acid

a-Ketoisocaproic acid, sodium salt

Alpha-ketoisocaproic acid

Calcium 2-keto-4-methylvalerate dihydrate

Calcium 4-methyl-2-oxovalerate dihydrate

CalciuM 4-Methyl-2-oxovalerate Hydrate

CalciuM4-Methyl-2-oxovalerateHydrate

CHEBI:20438; CHEBI:12020

α-ketoisocaproic acid

Ketoleucine

MFCD00004163

MFCD00064193

MFCD00066204

MFCD00137407

MFCD00149275

MFCD00150776

MFCD00795059

OR-3411

Potassium 4-methyl-2-oxopentanoate

Potassium4-methyl-2-oxopentanoate

QA-0261

Sodium 4-methyl-2-oxopentanoate

Sodium ketoisocaproate

^a-Ketoisocaproic acid

Download: MOL2 SDF SMILES Flexibase

Annotations

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 3.74 -44.08 0 3 -1 57 129.135 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 280 Acros Organics
ALOGPS_SOLUBILITY 6.76e+00 g/l DrugBank-experimental
Melting_Point 8-10? Alfa-Aesar
Boiling_Point 82-83? Alfa-Aesar
Purity 95% Fluorochem
UniProt Database Links DHLE_BACCE; DHLE_BACCR; DHLE_BACLI; DHLE_BACSU; DHLE_GEOSE; DHLE_THEIN; ILVE1_BACSU; ILVE2_BACSU; ILVE_AQUAE; ILVE_ARCFU; ILVE_ECO57; ILVE_ECOL6; ILVE_ECOLI; ILVE_HAEIN; ILVE_HELPJ; ILVE_HELPY; ILVE_METJA; ILVE_METTH; ILVE_MYCLE; ILVE_MYCS2; ILVE_MYCTU; I ChEBI
Reactome Database Links REACT_1136; REACT_1813; REACT_2034; REACT_21283; REACT_21409 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Patent Database Links US2008182972 ChEBI

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Branched-chain amino acid catabolism

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