1,5-dibenzyl (2R)-2-(4-{[(benzyloxy)carbonyl]amino}butanamido)pentanedioate

• ChemBase ID: 203005
• Molecular Formular: C31H34N2O7
• Molecular Mass: 546.61086
• Monoisotopic Mass: 546.23660144
• SMILES: C(=O)(OCc1ccccc1)NCCCC(=O)N[C@@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)CCCNC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)/t27-/m1/s1
• InChIKey: GLEQLVVZSFGUJA-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2R)-2-(4-{[(benzyloxy)carbonyl]amino}butanamido)pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl (2R)-2-(4-{[(benzyloxy)carbonyl]amino}butanamido)pentanedioate

Database IDs

• PubChem SID: 164258915
• PubChem CID: 15166742

CALCULATED PROPERTIES

• Acid pKa: 12.256557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.391874
• LogD (pH = 7.4): 4.3918686
• Log P: 4.391874
• Molar Refractivity: 147.989 cm^3
• Polarizability: 58.098114 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds