Molecule ID: 122391324

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4-oxobutan-2-ylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. It is an organic sulfide, a glutathione conjugate, an aldehyde and a S-substituted glutathione. It derives from a crotonaldehyde.

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

SELFIES: [C][C][Branch1][Ring2][C][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/C14H23N3O7S/c1-8(4-5-18)25-7-10(13(22)16-6-12(20)21)17-11(19)3-2-9(15)14(23)24/h5,8-10H,2-4,6-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t8?,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: -4.3