Molecule ID: 124202377

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2,5-dihydroxyphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

Description: The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.

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-1][=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)/p-1/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 232.0 Ų
- LogP: -2.0