(2S,3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 228143
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCc1cc(c(cc1)OC)OC)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@H](N1Cc2c(C1=O)cccc2)C(=O)NCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C23H28N2O4/c1-5-15(2)21(25-14-17-8-6-7-9-18(17)23(25)27)22(26)24-13-16-10-11-19(28-3)20(12-16)29-4/h6-12,15,21H,5,13-14H2,1-4H3,(H,24,26)/t15-,21+/m1/s1
• InChIKey: NCNBHYPVQQHXRH-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: (2S,3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamide

Database IDs

• PubChem SID: 164284053
• PubChem CID: 52107806

CALCULATED PROPERTIES

• Acid pKa: 14.763878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.227141
• LogD (pH = 7.4): 3.227141
• Log P: 3.227141
• Molar Refractivity: 111.9174 cm^3
• Polarizability: 42.997658 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds