Molecule ID: 91820399

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxylatomethylamino)-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 (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate.

SMILES: N[C@@H](CCC([O-])=N[C@@H](CS/C(Cc1ccccc1)=N\O)C(O)=NCC(=O)O)C(=O)O

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

InChI: InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/b22-15-/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 224.0 Ų
- LogP: -1.2