Molecule ID: 189169

IUPAC Name: (2S)-2-amino-3-[2,5-bis[[(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 hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa.

SMILES: N[C@@H](CSc1cc(C[C@H](N)C(=O)O)c(SC[C@H](N)C(=O)O)c(O)c1O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring2][=Branch2][C][S][C][=C][C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C15H21N3O8S2/c16-6(13(21)22)1-5-2-9(27-3-7(17)14(23)24)10(19)11(20)12(5)28-4-8(18)15(25)26/h2,6-8,19-20H,1,3-4,16-18H2,(H,21,22)(H,23,24)(H,25,26)/t6-,7-,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 281.0 Ų
- LogP: -8.3