(2R,3S,4E)-2-{[(tert-butoxy)carbonyl]amino}-1-(triphenylmethoxy)octadec-4-en-3-yl benzoate

• ChemBase ID: 161307
• Molecular Formular: C49H63NO5
• Molecular Mass: 746.02822
• Monoisotopic Mass: 745.47062412
• SMILES: O(C[C@H]([C@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H]([C@H](NC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C49H63NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-29-38-45(54-46(51)40-30-21-17-22-31-40)44(50-47(52)55-48(2,3)4)39-53-49(41-32-23-18-24-33-41,42-34-25-19-26-35-42)43-36-27-20-28-37-43/h17-38,44-45H,5-16,39H2,1-4H3,(H,50,52)/b38-29+/t44-,45+/m1/s1
• InChIKey: SUMXREFTXNALCF-NICVTKFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4E)-2-{[(tert-butoxy)carbonyl]amino}-1-(triphenylmethoxy)octadec-4-en-3-yl benzoate
• IUPAC Traditional name: (2R,3S,4E)-2-[(tert-butoxycarbonyl)amino]-1-(triphenylmethoxy)octadec-4-en-3-yl benzoate
• Synonyms: [(1S,2R,3E)-2-(Benzoyloxy)-1-[(triphenylmethoxy)methyl]-3-heptadecenyl]carbamic Acid 1,1-Dimethylethyl Ester; (2S,3R,4E)-3-Benzoyl-2-tert-butyloxycarbonylamino-1-triphenylmethyl-4-octadecen-1,3-diol

Database IDs

• CAS Number: 299172-58-0
• PubChem SID: 162255442
• PubChem CID: 46783552

CALCULATED PROPERTIES

• Acid pKa: 13.79654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 14.354059
• LogD (pH = 7.4): 14.354059
• Log P: 14.354059
• Molar Refractivity: 226.3884 cm^3
• Polarizability: 88.28774 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid