Molecule ID: 122391323

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(chloromethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoate

Description: The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(chloromethyl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(chloromethyl)glutathione.

SMILES: N[C@@H](CCC([O-])=N[C@@H](CSCCl)C(O)=NCC(=O)O)C(=O)O

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

InChI: InChI=1S/C11H18ClN3O6S/c12-5-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: -2.2