Molecule ID: 119543

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dihydroxyphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-).

SMILES: N[C@@H](CCC(O)=N[C@@H](CSc1cc(O)ccc1O)C(O)=NCC(=O)O)C(=O)O

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

InChI: InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: -3.3