Molecule ID: 25201295

IUPAC Name: (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

Description: The molecule is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a histidinate derivative. It is a conjugate base of a N-acetyl-L-histidine.

SMILES: CC([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)O

SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 97.9 Ų
- LogP: -0.1