Molecule ID: 86289936

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

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

SMILES: CN[C@@H](Cc1c(S)ncn1C)C(=O)O

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

InChI: InChI=1S/C8H13N3O2S/c1-9-5(8(12)13)3-6-7(14)10-4-11(6)2/h4-5,9,14H,3H2,1-2H3,(H,12,13)/t5-/m0/s1

Molecular Properties:
- Polar Surface Area: 68.2 Ų
- LogP: -2.3