Molecule ID: 171954

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is a C-nitro compound, a glutathione derivative, an organic sulfide and an aromatic ether.

SMILES: N[C@@H](CCC(O)=N[C@@H](CSCC(O)COc1ccc([N+](=O)[O-])cc1)C(O)=NCC(=O)O)C(=O)O

SELFIES: [N][C@@H1][Branch2][Ring2][#C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch2][C][S][C][C][Branch1][C][O][C][O][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/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-9-12(24)8-33-13-3-1-11(2-4-13)23(31)32/h1-4,12,14-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12?,14-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 259.0 Ų
- LogP: -3.3