tert-butyl 2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(trifluoroacetamido)ethyl]amino]acetate

• ChemBase ID: 167343
• Molecular Formular: C24H42F3N3O7
• Molecular Mass: 541.6013896
• Monoisotopic Mass: 541.29748536
• SMILES: C(N(CCN(CC(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCNC(=O)C(F)(F)F
• InChI: InChI=1S/C24H42F3N3O7/c1-21(2,3)35-17(31)14-29(11-10-28-20(34)24(25,26)27)12-13-30(15-18(32)36-22(4,5)6)16-19(33)37-23(7,8)9/h10-16H2,1-9H3,(H,28,34)
• InChIKey: FBVPJOYSURPZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(trifluoroacetamido)ethyl]amino]acetate
• IUPAC Traditional name: tert-butyl 2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(trifluoroacetamido)ethyl]amino]acetate
• Synonyms: Di-tert-butyl 3-[(tert-Butoxycarbonyl)methyl]-6-(trifluoroacetyl)amino-3,6-diazaoctanedionate; Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester)

Database IDs

• CAS Number: 180152-84-5
• PubChem SID: 162261476
• PubChem CID: 10530513

CALCULATED PROPERTIES

• Acid pKa: 5.4786015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7255441
• LogD (pH = 7.4): 1.6354463
• Log P: 1.8739997
• Molar Refractivity: 130.3889 cm^3
• Polarizability: 50.915176 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Orange Oil