(2S)-N-(2-methylpropyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanamide

• ChemBase ID: 225738
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C21H24N2O2/c1-15(2)13-22-20(24)19(12-16-8-4-3-5-9-16)23-14-17-10-6-7-11-18(17)21(23)25/h3-11,15,19H,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1
• InChIKey: WOBDDDUPIDMGRN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methylpropyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-(2-methylpropyl)-2-(1-oxo-3H-isoindol-2-yl)-3-phenylpropanamide

Database IDs

• PubChem SID: 164281648
• PubChem CID: 52107799

CALCULATED PROPERTIES

• Acid pKa: 15.022275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.386576
• LogD (pH = 7.4): 3.3865762
• Log P: 3.3865762
• Molar Refractivity: 99.145 cm^3
• Polarizability: 37.9635 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds