Molecule ID: 193270

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

Description: The molecule is an N-acetyl-L-amino acid that is N-acetyl-L-histidine carrying a methyl substituent at position 3 on the imidazole ring. It has a role as a human blood serum metabolite. It is a N-acetyl-L-amino acid and a L-histidine derivative. It is a conjugate acid of a N-acetyl-3-methyl-L-histidinate.

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

SELFIES: [C][C][Branch1][C][O][=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)/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 84.2 Ų
- LogP: -0.7