Molecule ID: 5233914

IUPAC Name: 3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid

Description: The molecule is a cysteine derivative in which the thiol hydrogen of cysteine is replaced by a 5-acetamido-2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite. It is a cysteine derivative, an organic sulfide, a member of phenols and a member of acetamides. It derives from a paracetamol. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion.

SMILES: CC(O)=Nc1ccc(O)c(SCC(N)C(=O)O)c1

SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][N][S][C][C][Branch1][C][N][C][=Branch1][C][=O][O][=C][Ring1][=C]

InChI: InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: -2.3