tert-butyl N-(14-amino-3,6,9,12-tetraoxatetradecan-1-yl)carbamate

• ChemBase ID: 160087
• Molecular Formular: C15H32N2O6
• Molecular Mass: 336.42438
• Monoisotopic Mass: 336.22603675
• SMILES: O(C(=O)NCCOCCOCCOCCOCCN)C(C)(C)C
• Canonical SMILES: NCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H32N2O6/c1-15(2,3)23-14(18)17-5-7-20-9-11-22-13-12-21-10-8-19-6-4-16/h4-13,16H2,1-3H3,(H,17,18)
• InChIKey: WCNWLERBLMBSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(14-amino-3,6,9,12-tetraoxatetradecan-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(14-amino-3,6,9,12-tetraoxatetradecan-1-yl)carbamate
• Synonyms: 16-Amino-5,8,11,14-tetraoxa-2-azahexadecanoic Acid 1,1-Dimethylethyl Ester; Boc-amino-PEG-amine (n=4); Boc-NH-PEG4-CH2CH2NH2; O-(2-Aminoethyl)-O'-[2-(Boc-amino)ethyl]triethylene Glycol; tert-Butyl (14-amino-3,6,9,12-tetraoxatetradecyl)carbamate

Database IDs

• CAS Number: 811442-84-9
• MDL Number: MFCD16619339
• PubChem SID: 162254222
• PubChem CID: 11688612

CALCULATED PROPERTIES

• Acid pKa: 14.565774
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1013513
• LogD (pH = 7.4): -2.1256628
• Log P: -0.11824732
• Molar Refractivity: 86.9156 cm^3
• Polarizability: 34.63147 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A608885

A polyethyleneglycol (PEG) derivative used in the preparation of fluorescent sensors for probing cyclodextrin and proteins.

REFERENCES

• Hirano, T. et al.: Org, Biomol. Chem., 8, 5568 (2010)
• Walton, J. et al.: Org. Biomol. Chem., 7, 3049 (2010)