Molecule ID: 25273143

IUPAC Name: (2S)-2-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate

Description: The molecule is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3 It has a role as a human metabolite. It is a tautomer of a 3-O-methyldopa.

SMILES: COc1cc(C[C@H](N)C(=O)O)ccc1O

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

InChI: InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

Molecular Properties:
- Polar Surface Area: 97.2 Ų
- LogP: -1.8