benzyl N-{1,3-dihydroxy-2-[2-(4-octylphenyl)ethyl]propan-2-yl}carbamate

• ChemBase ID: 162311
• Molecular Formular: C27H39NO4
• Molecular Mass: 441.60286
• Monoisotopic Mass: 441.28790873
• SMILES: c1(ccc(cc1)CCCCCCCC)CCC(CO)(CO)NC(=O)OCc1ccccc1
• Canonical SMILES: CCCCCCCCc1ccc(cc1)CCC(NC(=O)OCc1ccccc1)(CO)CO
• InChI: InChI=1S/C27H39NO4/c1-2-3-4-5-6-8-11-23-14-16-24(17-15-23)18-19-27(21-29,22-30)28-26(31)32-20-25-12-9-7-10-13-25/h7,9-10,12-17,29-30H,2-6,8,11,18-22H2,1H3,(H,28,31)
• InChIKey: WHZSMGMWROULJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{1,3-dihydroxy-2-[2-(4-octylphenyl)ethyl]propan-2-yl}carbamate
• IUPAC Traditional name: benzyl N-{1,3-dihydroxy-2-[2-(4-octylphenyl)ethyl]propan-2-yl}carbamate
• Synonyms: 2-(Benzyloxycarbonyl)amino-2-[2-(4-octylphenyl)-ethyl]propane-1,3-diol; [1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester

Database IDs

• CAS Number: 402616-41-5
• PubChem SID: 162256446
• PubChem CID: 11305279

CALCULATED PROPERTIES

• Acid pKa: 13.699484
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.223589
• LogD (pH = 7.4): 6.2235885
• Log P: 6.223589
• Molar Refractivity: 128.96 cm^3
• Polarizability: 50.606777 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform (hot); Dichloromethane; DMSO
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B445700

A FTY720 derivative.