Molecule ID: 514186

IUPAC Name: (2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid

Description: The molecule is an O-sulfoamino acid that is L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite. It is an aryl sulfate, a L-tyrosine derivative and an O-sulfoamino acid. It is a conjugate acid of an O(4')-sulfo-L-tyrosinate(1-).

SMILES: N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: -2.1