tert-butyl (2S)-6-amino-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate

• ChemBase ID: 159912
• Molecular Formular: C22H42N2O6
• Molecular Mass: 430.57868
• Monoisotopic Mass: 430.30428707
• SMILES: NCCCC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Canonical SMILES: NCCCC[C@@H](C(=O)OC(C)(C)C)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H42N2O6/c1-20(2,3)28-17(25)14-24(15-18(26)29-21(4,5)6)16(12-10-11-13-23)19(27)30-22(7,8)9/h16H,10-15,23H2,1-9H3/t16-/m0/s1
• InChIKey: SLEOTGKREMTOTD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-6-amino-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• IUPAC Traditional name: tert-butyl (2S)-6-amino-2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}hexanoate
• Synonyms: N2,N2-Bis[2-(1,1-dimethylethoxy)-2-oxoethyl]-L-lysine 1,1-Dimethylethyl Ester; N-(5-Amino-1-carboxypentyl)iminodiacetic Acid Tri-t-butyl Ester

Database IDs

• CAS Number: 205379-08-4
• PubChem SID: 162254047
• PubChem CID: 29971452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36375076
• LogD (pH = 7.4): 0.05635066
• Log P: 2.6605442
• Molar Refractivity: 115.7721 cm^3
• Polarizability: 46.62005 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603260

A nitrilotriacetic acid derivative used as a metal chelating adsorbent for metal ion affinity chromatography. This method can be used for identification and rapid one-step purification of gene products expressed as fusion proteins with an oligo-histidine

REFERENCES

• Hochuli, E., et al.: J. of Chromatography, 411, 177 (1987)