Molecule ID: 440256

IUPAC Name: methyl (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate

Description: The molecule is an O-sulfoamino acid consisting of methyl L-tyrosinate in which the hydrogen of the phenolic hydroxy group has been replaced by a sulfo group. It is an O-sulfoamino acid, a methyl ester and a L-tyrosine derivative. It derives from a methyl L-tyrosinate. It is a conjugate acid of a L-tyrosine methyl ester 4-sulfate(1-).

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

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

InChI: InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: -2.0