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

• ChemBase ID: 228246
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1cc(c(cc1)OC)OC)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@H](N1Cc2c(C1=O)cccc2)C(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H30N2O4/c1-5-16(2)22(26-15-18-8-6-7-9-19(18)24(26)28)23(27)25-13-12-17-10-11-20(29-3)21(14-17)30-4/h6-11,14,16,22H,5,12-13,15H2,1-4H3,(H,25,27)/t16-,22+/m1/s1
• InChIKey: FCZVGHRXHFVRGE-ZHRRBRCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284156
• PubChem CID: 71755360

CALCULATED PROPERTIES

• Acid pKa: 14.898311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5158021
• LogD (pH = 7.4): 3.5158021
• Log P: 3.5158021
• Molar Refractivity: 116.6724 cm^3
• Polarizability: 44.83969 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds