tert-butyl N-(6-{[(tert-butoxy)carbonyl]amino}hexyl)carbamate

• ChemBase ID: 162201
• Molecular Formular: C16H32N2O4
• Molecular Mass: 316.43628
• Monoisotopic Mass: 316.23620751
• SMILES: C(OC(=O)NCCCCCCNC(=O)OC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H32N2O4/c1-15(2,3)21-13(19)17-11-9-7-8-10-12-18-14(20)22-16(4,5)6/h7-12H2,1-6H3,(H,17,19)(H,18,20)
• InChIKey: VDSMPNIBLRKWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-{[(tert-butoxy)carbonyl]amino}hexyl)carbamate
• IUPAC Traditional name: tert-butyl N-{6-[(tert-butoxycarbonyl)amino]hexyl}carbamate
• Synonyms: Hexamethylenedi-carbamic Acid Di-tert-butyl Ester; N,N'-1,6-Hexanediylbis-carbamic Acid C,C'-Bis(1,1-dimethylethyl) Ester; 1,6-Bis(tert-butoxycarbonylamino)hexane

Database IDs

• CAS Number: 16644-54-5
• PubChem SID: 162256336
• PubChem CID: 2786622

CALCULATED PROPERTIES

• Acid pKa: 15.3536005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0282118
• LogD (pH = 7.4): 3.0282118
• Log P: 3.0282118
• Molar Refractivity: 86.3266 cm^3
• Polarizability: 34.025166 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B415110

Protected 1,6-Diaminohexane.

REFERENCES

• Ali, S., et al.: Canc. Res., 69, 6208 (2009)