Molecule ID: 97536

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

Description: The molecule is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9).

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

SELFIES: [C][C][C][C][C][C][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/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -1.8