Molecule ID: 121596239

IUPAC Name: (2S)-2-acetamido-3-(3-methylimidazol-4-yl)propanoate

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-3-methyl-L-histidine.

SMILES: CC([O-])=N[C@@H](Cc1cncn1C)C(=O)O

SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][#Branch2][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-10-5-12(7)2/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/p-1/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: -0.1