Molecule ID: 97538

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is a C-nitro compound, an organic sulfide and a S-substituted glutathione.

SMILES: N[C@@H](CCC(O)=N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(O)=NCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring2][=Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Ring1][C][S][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: -2.8