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

• ChemBase ID: 227698
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCCc1ccc(cc1)OC)[C@@H](CC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)[C@@H](CC)C
• InChI: InChI=1S/C23H28N2O3/c1-4-16(2)21(25-15-18-7-5-6-8-20(18)23(25)27)22(26)24-14-13-17-9-11-19(28-3)12-10-17/h5-12,16,21H,4,13-15H2,1-3H3,(H,24,26)/t16-,21+/m1/s1
• InChIKey: GBGVFGOYUFBORF-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283608
• PubChem CID: 71754821

CALCULATED PROPERTIES

• Acid pKa: 14.96587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6734734
• LogD (pH = 7.4): 3.6734734
• Log P: 3.6734736
• Molar Refractivity: 110.2092 cm^3
• Polarizability: 42.318634 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds