Molecule ID: 129029

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

Description: The molecule is a L-histidine derivative that is N,N-dimethyl-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, an antioxidant and a radical scavenger. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol C zwitterion.

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

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

InChI: InChI=1S/C9H15N3O2S/c1-11(2)7(9(13)14)4-6-8(15)10-5-12(6)3/h5,7,15H,4H2,1-3H3,(H,13,14)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 59.4 Ų
- LogP: -1.8