methyl (2R)-2-[(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]-3-phenylpropanoate

• ChemBase ID: 221680
• Molecular Formular: C26H24N2O4
• Molecular Mass: 428.47976
• Monoisotopic Mass: 428.17360726
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)N[C@@H](C(=O)OC)Cc1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H24N2O4/c1-32-26(31)22(16-18-10-4-2-5-11-18)27-24(29)23(19-12-6-3-7-13-19)28-17-20-14-8-9-15-21(20)25(28)30/h2-15,22-23H,16-17H2,1H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: ZFICSVLOYBUBPD-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-2-phenylacetamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-[(2S)-2-(1-oxo-3H-isoindol-2-yl)-2-phenylacetamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164277590
• PubChem CID: 29147970

CALCULATED PROPERTIES

• Acid pKa: 12.036414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7025795
• LogD (pH = 7.4): 3.7025707
• Log P: 3.7025797
• Molar Refractivity: 120.6124 cm^3
• Polarizability: 46.474304 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds