Molecule ID: 21145083

IUPAC Name: [4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl] sulfate

Description: The molecule is a phenyl sulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3. It is a conjugate base of a L-tyrosine methyl ester 4-sulfate.

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-1][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)/p-1/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: -2.1