(3E,6S)-3-[(3-methylphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

• ChemBase ID: 189947
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: C\1(=C\c2cc(ccc2)C)/NC(=O)[C@@H](NC1=O)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)/C(=C\c2cccc(c2)C)/NC1=O)C
• InChI: InChI=1S/C16H20N2O2/c1-10(2)7-13-15(19)18-14(16(20)17-13)9-12-6-4-5-11(3)8-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,20)(H,18,19)/b14-9+/t13-/m0/s1
• InChIKey: VVXVZIGIGDNTDE-FYQHACEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,6S)-3-[(3-methylphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione
• IUPAC Traditional name: (3E,6S)-3-[(3-methylphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164245857
• PubChem CID: 6545171

CALCULATED PROPERTIES

• Acid pKa: 11.542241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2534487
• LogD (pH = 7.4): 2.2534246
• Log P: 2.2534525
• Molar Refractivity: 79.4971 cm^3
• Polarizability: 30.182049 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds