1,5-dibenzyl (2R)-2-[(2R)-2-acetamidopropanamido]pentanedioate

• ChemBase ID: 184191
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: C(=O)(N[C@@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)[C@H](NC(=O)C)C
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)[C@H](NC(=O)C)C)OCc1ccccc1
• InChI: InChI=1S/C24H28N2O6/c1-17(25-18(2)27)23(29)26-21(24(30)32-16-20-11-7-4-8-12-20)13-14-22(28)31-15-19-9-5-3-6-10-19/h3-12,17,21H,13-16H2,1-2H3,(H,25,27)(H,26,29)/t17-,21-/m1/s1
• InChIKey: GYNBJXYSAYSAGU-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240101
• PubChem CID: 16395909

CALCULATED PROPERTIES

• Acid pKa: 12.00597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0911999
• LogD (pH = 7.4): 2.0911903
• Log P: 2.0911999
• Molar Refractivity: 116.7923 cm^3
• Polarizability: 45.9888 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds