tert-butyl 2-{[2-(tert-butoxy)-2-oxoethyl](6-{[(tert-butoxy)carbonyl]amino}hexyl)amino}acetate

• ChemBase ID: 162203
• Molecular Formular: C23H44N2O6
• Molecular Mass: 444.60526
• Monoisotopic Mass: 444.31993714
• SMILES: N(CCCCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H44N2O6/c1-21(2,3)29-18(26)16-25(17-19(27)30-22(4,5)6)15-13-11-10-12-14-24-20(28)31-23(7,8)9/h10-17H2,1-9H3,(H,24,28)
• InChIKey: PPMXEOGZSGYRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[2-(tert-butoxy)-2-oxoethyl](6-{[(tert-butoxy)carbonyl]amino}hexyl)amino}acetate
• IUPAC Traditional name: tert-butyl 2-{[2-(tert-butoxy)-2-oxoethyl]({6-[(tert-butoxycarbonyl)amino]hexyl})amino}acetate
• Synonyms: Bis(tert-butyl)-N-(tert-butyloxycarbonyl)aminohexyliminodiacetate; N-[6-[[(1,1-Dimethylethoxy)carbonyl]amino]hexyl]-N-[2-(1,1-dimethylethoxy)-2-oxoethyl]glycine 1,1-Dimethylethyl Ester; Bis(tert-butyl)-N-boc-aminohexyliminodiacetate

Database IDs

• CAS Number: 1076199-10-4
• PubChem SID: 162256338
• PubChem CID: 29974216

CALCULATED PROPERTIES

• Acid pKa: 15.496295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6447704
• LogD (pH = 7.4): 3.7065692
• Log P: 3.7074168
• Molar Refractivity: 120.8415 cm^3
• Polarizability: 48.074547 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Colourless Oil