tert-butyl N-(17-amino-3,6,9,12,15-pentaoxaheptadecan-1-yl)carbamate

• ChemBase ID: 160085
• Molecular Formular: C17H36N2O7
• Molecular Mass: 380.47694
• Monoisotopic Mass: 380.2522515
• SMILES: O(C(=O)NCCOCCOCCOCCOCCOCCN)C(C)(C)C
• Canonical SMILES: NCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H36N2O7/c1-17(2,3)26-16(20)19-5-7-22-9-11-24-13-15-25-14-12-23-10-8-21-6-4-18/h4-15,18H2,1-3H3,(H,19,20)
• InChIKey: ASGHPQVHGBCLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(17-amino-3,6,9,12,15-pentaoxaheptadecan-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(17-amino-3,6,9,12,15-pentaoxaheptadecan-1-yl)carbamate
• Synonyms: 19-Amino-5,8,11,14,17-pentaoxa-2-azanonadecanoic Acid 1,1-Dimethylethyl Ester; Boc-amino-PEG-amine (n=5); Boc-NH-PEG5-CH2CH2NH2; O-(2-Aminoethyl)-O'-[2-(Boc-amino)ethyl]tetraethylene Glycol

Database IDs

• CAS Number: 189209-27-6
• PubChem SID: 162254220
• PubChem CID: 60146195

CALCULATED PROPERTIES

• Acid pKa: 14.565774
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1483269
• LogD (pH = 7.4): -2.1726382
• Log P: -0.16522282
• Molar Refractivity: 97.9591 cm^3
• Polarizability: 39.023697 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A608875

A polyethyleneglycol (PEG) derivative used in the preparation of novel biochip technology for detection of explosives-TNT. It is also used as a reagent in the synthesis of chemical inducer of dimerizations (CID) to identify the protein target of inhibitor

REFERENCES

• Larsson, A. et al.: Sens, Actuat, B Chem., B113, 730 (2006)
• Walton, J. et al.: Org. Biomol. Chem., 7, 3049 (2006)