Molecule ID: 83967

IUPAC Name: (2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid

Description: The molecule is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.

SMILES: CC(O)=Nc1ccc(O)c(SC[C@H](N=C(C)O)C(=O)O)c1

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

InChI: InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 0.2