Molecule ID: 130131

IUPAC Name: (2S)-2-amino-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoic acid

Description: The molecule is a L-histidine derivative that is L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as an antioxidant, a marine metabolite and a radical scavenger. It is an aryl thiol, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an ovothiol A zwitterion.

SMILES: Cn1cnc(S)c1C[C@H](N)C(=O)O

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

InChI: InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: -2.8