tert-butyl N-(20-amino-3,6,9,12,15,18-hexaoxaicosan-1-yl)carbamate

• ChemBase ID: 160083
• Molecular Formular: C19H40N2O8
• Molecular Mass: 424.5295
• Monoisotopic Mass: 424.27846625
• SMILES: O(C(=O)NCCOCCOCCOCCOCCOCCOCCN)C(C)(C)C
• Canonical SMILES: NCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H40N2O8/c1-19(2,3)29-18(22)21-5-7-24-9-11-26-13-15-28-17-16-27-14-12-25-10-8-23-6-4-20/h4-17,20H2,1-3H3,(H,21,22)
• InChIKey: HYSRAUNKYCBBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(20-amino-3,6,9,12,15,18-hexaoxaicosan-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(20-amino-3,6,9,12,15,18-hexaoxaicosan-1-yl)carbamate
• Synonyms: 22-Amino-5,8,11,14,17,20-hexaoxa-2-azadocosanoic Acid 1,1-Dimethylethyl Ester; Boc-amino-PEG-amine (n=6); Boc-NH-PEG6-CH2CH2NH2; O-(2-Aminoethyl)-O'-[2-(Boc-amino)ethyl]pentaethylene Glycol

Database IDs

• CAS Number: 1091627-77-8
• PubChem SID: 162254218
• PubChem CID: 53401069

CALCULATED PROPERTIES

• Acid pKa: 14.565774
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.1953022
• LogD (pH = 7.4): -2.2196138
• Log P: -0.21219833
• Molar Refractivity: 109.0026 cm^3
• Polarizability: 43.41608 Å^3
• Polar Surface Area: 119.73 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A608865

A heterobifunctional polyethyleneglycol (PEG) derivative used in the preparation of intramolecular linking agents.

REFERENCES

• Moreau, J. et al.: Eur. J. Org. Chem., 9, 1641 (2011)