(3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

• ChemBase ID: 190019
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C\1(=C\c2ccc(cc2)OC)/NC(=O)[C@@H](NC1=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C\1/NC(=O)[C@@H](NC1=O)CC(C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)8-13-15(19)18-14(16(20)17-13)9-11-4-6-12(21-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,17,20)(H,18,19)/b14-9+/t13-/m0/s1
• InChIKey: WRKHTOJCCROHLQ-FYQHACEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione
• IUPAC Traditional name: (3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164245929
• PubChem CID: 7079051

CALCULATED PROPERTIES

• Acid pKa: 11.379415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.582356
• LogD (pH = 7.4): 1.5823195
• Log P: 1.5823599
• Molar Refractivity: 80.9191 cm^3
• Polarizability: 30.9407 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds