Molecule ID: 47

IUPAC Name: 3-methyl-2-oxopentanoic acid

Description: The molecule is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite. It derives from a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate.

SMILES: CCC(C)C(=O)C(=O)O

SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 1.1