Molecule ID: 53859791

IUPAC Name: (2S)-2-acetamido-3-(1-methylimidazol-4-yl)propanoic acid

Description: The molecule is an N-acetyl-L-amino acid that is N-acetyl-L-histidine in which the hydrogen attached to position 1 on the imidazole ring has been replaced by a methyl group. It has a role as a human blood serum metabolite. It is a L-histidine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-1-methyl-L-histidinate.

SMILES: CC(O)=N[C@@H](Cc1cn(C)cn1)C(=O)O

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][N][C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/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