Molecule ID: 14482358

IUPAC Name: (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione

Description: The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl and 2-(methylsulfanyl)ethyl groups (the 3S,6S-diastereomer).

SMILES: CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C1O

SELFIES: [C][S][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][O][O]

InChI: InChI=1S/C11H20N2O2S/c1-7(2)6-9-11(15)12-8(4-5-16-3)10(14)13-9/h7-9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.5 Ų
- LogP: 1.5