Molecule ID: 90657180

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-[(E)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]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 any (E)-1-(glutathione-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.

SMILES: CSCCC/C(=N\O)SC[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(O)=NCC(=O)O

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

InChI: InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/b19-12+/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 249.0 Ų
- LogP: -1.9