tert-butyl N-{2-[6-(phenylcarbamoyl)hexanamido]phenyl}carbamate

• ChemBase ID: 162528
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: c1ccc(c(c1)NC(=O)CCCCCC(=O)Nc1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)OC(C)(C)C)CCCCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-24(2,3)31-23(30)27-20-15-11-10-14-19(20)26-22(29)17-9-5-8-16-21(28)25-18-12-6-4-7-13-18/h4,6-7,10-15H,5,8-9,16-17H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)
• InChIKey: HFNCPUKVONEFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[6-(phenylcarbamoyl)hexanamido]phenyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[6-(phenylcarbamoyl)hexanamido]phenyl}carbamate
• Synonyms: N1-(N’-Boc-2-Aminophenyl)-N7-phenylheptanediamide; N-(N2-Boc-2-Aminophenyl)-N'-phenylheptanediamide

Database IDs

• CAS Number: 1217017-33-8
• PubChem SID: 162256663
• PubChem CID: 57366498

CALCULATED PROPERTIES

• Acid pKa: 12.322936
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.714788
• LogD (pH = 7.4): 4.714783
• Log P: 4.714788
• Molar Refractivity: 124.1868 cm^3
• Polarizability: 46.30531 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale Red Solid

DETAILS

Toronto Research Chemicals - B621110

Protected N-(2-Aminophenyl)-N'-phenylheptanediamide