1,5-dibenzyl (2R)-2-(3-{[(benzyloxy)carbonyl]amino}propanamido)pentanedioate

• ChemBase ID: 183889
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: C(=O)(OCc1ccccc1)NCCC(=O)N[C@@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)CCNC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C30H32N2O7/c33-27(18-19-31-30(36)39-22-25-14-8-3-9-15-25)32-26(29(35)38-21-24-12-6-2-7-13-24)16-17-28(34)37-20-23-10-4-1-5-11-23/h1-15,26H,16-22H2,(H,31,36)(H,32,33)/t26-/m1/s1
• InChIKey: JPVRMYPQLQIBQG-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibenzyl (2R)-2-(3-{[(benzyloxy)carbonyl]amino}propanamido)pentanedioate
• IUPAC Traditional name: 1,5-dibenzyl (2R)-2-(3-{[(benzyloxy)carbonyl]amino}propanamido)pentanedioate

Database IDs

• PubChem SID: 164239799
• PubChem CID: 16395827

CALCULATED PROPERTIES

• Acid pKa: 12.252427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1032124
• LogD (pH = 7.4): 4.103207
• Log P: 4.103213
• Molar Refractivity: 143.234 cm^3
• Polarizability: 56.259983 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds