Molecule ID: 160007

IUPAC Name: (2S)-2-amino-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dihydroxyphenyl]propanoic acid

Description: The molecule is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa.

SMILES: N[C@@H](CSc1c(C[C@H](N)C(=O)O)ccc(O)c1O)C(=O)O

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

InChI: InChI=1S/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: -5.2