1,5-dibenzyl (2R)-2-[(2R)-4-(benzyloxy)-2-acetamido-4-oxobutanamido]pentanedioate

• ChemBase ID: 183637
• Molecular Formular: C32H34N2O8
• Molecular Mass: 574.62096
• Monoisotopic Mass: 574.23151606
• SMILES: C(=O)(N[C@@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)[C@@H](CC(=O)OCc1ccccc1)NC(=O)C
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)[C@H](NC(=O)C)CC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C32H34N2O8/c1-23(35)33-28(19-30(37)41-21-25-13-7-3-8-14-25)31(38)34-27(32(39)42-22-26-15-9-4-10-16-26)17-18-29(36)40-20-24-11-5-2-6-12-24/h2-16,27-28H,17-22H2,1H3,(H,33,35)(H,34,38)/t27-,28-/m1/s1
• InChIKey: GHYGFOPFBFIDQZ-VSGBNLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2R)-2-[(2R)-4-(benzyloxy)-2-acetamido-4-oxobutanamido]pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl (2R)-2-[(2R)-4-(benzyloxy)-2-acetamido-4-oxobutanamido]pentanedioate

Database IDs

• PubChem SID: 164239547
• PubChem CID: 16395759

CALCULATED PROPERTIES

• Acid pKa: 11.8621025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.319755
• LogD (pH = 7.4): 3.319742
• Log P: 3.319755
• Molar Refractivity: 152.2094 cm^3
• Polarizability: 60.030262 Å^3
• Polar Surface Area: 137.1 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds