(2S)-N-(2,2-dimethyloxan-4-yl)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase ID: 225446
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: CC([C@H](N1Cc2c(C1=O)cccc2)C(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H28N2O3/c1-13(2)17(18(23)21-15-9-10-25-20(3,4)11-15)22-12-14-7-5-6-8-16(14)19(22)24/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,23)/t15?,17-/m0/s1
• InChIKey: OFEQZLLPFATPLS-LWKPJOBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,2-dimethyloxan-4-yl)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC Traditional name: (2S)-N-(2,2-dimethyloxan-4-yl)-3-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide

Database IDs

• PubChem SID: 164281356
• PubChem CID: 56763647

CALCULATED PROPERTIES

• Acid pKa: 14.956613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0317793
• LogD (pH = 7.4): 2.0317795
• Log P: 2.0317795
• Molar Refractivity: 97.3099 cm^3
• Polarizability: 37.542618 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds