Molecule ID: 25322932

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2,4-dinitrophenyl)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 glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.

SMILES: N[C@@H](CCC([O-])=N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCC(=O)O)C(=O)O

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

InChI: InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,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: 283.0 Ų
- LogP: -1.6