(2S)-2-{[(benzyloxy)carbonyl]amino}-2-({[bis(benzyloxy)phosphoryl]oxy}methyl)-4-(4-octylphenyl)butyl acetate

• ChemBase ID: 161758
• Molecular Formular: C43H54NO8P
• Molecular Mass: 743.864521
• Monoisotopic Mass: 743.35870432
• SMILES: c1cc(ccc1CCCCCCCC)CCC(COP(=O)(OCc1ccccc1)OCc1ccccc1)(COC(=O)C)NC(=O)OCc1ccccc1
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC(NC(=O)OCc1ccccc1)(COP(=O)(OCc1ccccc1)OCc1ccccc1)COC(=O)C
• InChI: InChI=1S/C43H54NO8P/c1-3-4-5-6-7-11-18-37-25-27-38(28-26-37)29-30-43(34-49-36(2)45,44-42(46)48-31-39-19-12-8-13-20-39)35-52-53(47,50-32-40-21-14-9-15-22-40)51-33-41-23-16-10-17-24-41/h8-10,12-17,19-28H,3-7,11,18,29-35H2,1-2H3,(H,44,46)/t43-/m0/s1
• InChIKey: IDAOSETYORAFDX-QLKFWGTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-2-({[bis(benzyloxy)phosphoryl]oxy}methyl)-4-(4-octylphenyl)butyl acetate
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-2-{[(dibenzyloxyphosphoryl)oxy]methyl}-4-(4-octylphenyl)butyl acetate
• Synonyms: (S)-2-(Benzyloxycarbonyl)amine-2-(acetoxy)methyl-1-(dibenzyl)phosphoryloxy-4-(4-octylphenyl)butane

Database IDs

• CAS Number: 1217779-54-8
• PubChem SID: 162255893
• PubChem CID: 46780763

CALCULATED PROPERTIES

• Acid pKa: 13.649263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.746016
• LogD (pH = 7.4): 10.746016
• Log P: 10.746016
• Molar Refractivity: 207.1742 cm^3
• Polarizability: 82.03067 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Clear Colourless Oil