1,5-dibenzyl (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)pentanedioate

• ChemBase ID: 184642
• Molecular Formular: C29H30N2O7
• Molecular Mass: 518.5577
• Monoisotopic Mass: 518.20530131
• SMILES: C(=O)(NCC(=O)N[C@@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C29H30N2O7/c32-26(18-30-29(35)38-21-24-14-8-3-9-15-24)31-25(28(34)37-20-23-12-6-2-7-13-23)16-17-27(33)36-19-22-10-4-1-5-11-22/h1-15,25H,16-21H2,(H,30,35)(H,31,32)/t25-/m1/s1
• InChIKey: VQGFHUMSSSAJLJ-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl (2R)-2-(2-{[(benzyloxy)carbonyl]amino}acetamido)pentanedioate

Database IDs

• PubChem SID: 164240552
• PubChem CID: 7564184

CALCULATED PROPERTIES

• Acid pKa: 12.094503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8661997
• LogD (pH = 7.4): 3.866192
• Log P: 3.8662
• Molar Refractivity: 138.5346 cm^3
• Polarizability: 54.42237 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds