Molecule ID: 86289935

IUPAC Name: (2S)-2-(methylazaniumyl)-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoate

Description: The molecule is an L-alpha-amino acid zwitterion formed from ovothiol B by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol B.

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: 75.6 Ų
- LogP: -1.6