(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenyl-N-(propan-2-yl)propanamide

• ChemBase ID: 225619
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC(C)C)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C20H22N2O2/c1-14(2)21-19(23)18(12-15-8-4-3-5-9-15)22-13-16-10-6-7-11-17(16)20(22)24/h3-11,14,18H,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1
• InChIKey: QJVBCTMKNFGQCN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281529
• PubChem CID: 51607468

CALCULATED PROPERTIES

• Acid pKa: 14.96146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9156559
• LogD (pH = 7.4): 2.9156559
• Log P: 2.9156559
• Molar Refractivity: 94.5682 cm^3
• Polarizability: 36.12024 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds