1,5-dibenzyl (2R)-2-(3-acetamidopropanamido)pentanedioate

• ChemBase ID: 182168
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: C(=O)([C@H](NC(=O)CCNC(=O)C)CCC(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)NCCC(=O)N[C@@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H28N2O6/c1-18(27)25-15-14-22(28)26-21(24(30)32-17-20-10-6-3-7-11-20)12-13-23(29)31-16-19-8-4-2-5-9-19/h2-11,21H,12-17H2,1H3,(H,25,27)(H,26,28)/t21-/m1/s1
• InChIKey: BJTUIYYCXSYYPX-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2R)-2-(3-acetamidopropanamido)pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl (2R)-2-(3-acetamidopropanamido)pentanedioate

Database IDs

• PubChem SID: 164238078
• PubChem CID: 16395375

CALCULATED PROPERTIES

• Acid pKa: 12.348383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7594482
• LogD (pH = 7.4): 1.7594441
• Log P: 1.7594484
• Molar Refractivity: 116.9978 cm^3
• Polarizability: 45.9888 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds