Molecule ID: 108158

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(chloromethylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has a role as an alkylating agent, a bacterial xenobiotic metabolite and a mouse metabolite. It is an organochlorine compound and a S-substituted glutathione. It is a conjugate acid of a S-(chloromethyl)glutathione(1-).

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][=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)/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -3.4