Molecule ID: 7036274

IUPAC Name: (2S,3S)-2-acetamido-3-methylpentanoate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-isoleucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-isoleucine.

SMILES: CC[C@H](C)[C@H](N=C(C)[O-])C(=O)O

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t5-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.2 Ų
- LogP: 1.3