Molecule ID: 173909

IUPAC Name: 2-amino-3-[2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanylpropanoic acid

Description: The molecule is a cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has a role as a biomarker and a human urinary metabolite. It is a dicarboxylic acid, a cysteine derivative, a cycloalkene, a diol, a tertiary allylic alcohol and a secondary allylic alcohol.

SMILES: NC(CSC1CC(O)C=CC1(O)CC(=O)O)C(=O)O

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

InChI: InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -3.5