Molecule ID: 118987352

IUPAC Name: (2S)-2-amino-5-[[(2R)-3-(2-carboxybut-3-en-2-ylsulfanyl)-1-(carboxymethylamino)-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-carboxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-).

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

SELFIES: [C][=C][C][Branch1][C][C][Branch2][Ring1][P][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][C][=Branch1][C][=O][O]

InChI: InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/t8-,9-,15?/m0/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: -3.5