Molecule ID: 86289934

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

Description: The molecule is an L-alpha-amino acid zwitterion formed from ovothiol A 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 A.

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: 86.6 Ų
- LogP: -2.1