Molecule ID: 118987354

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

Description: The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-methyl-1-oxobut-3-en-2-yl group. It is a conjugate acid of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-).

SMILES: C=CC(C)(C=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O

SELFIES: [C][=C][C][Branch1][C][C][Branch1][Ring1][C][=O][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][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/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: -3.6