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

• ChemBase ID: 167342
• Molecular Formular: C30H52F3N3O9
• Molecular Mass: 655.7437896
• Monoisotopic Mass: 655.36556492
• SMILES: C(N(CCN(CC(=O)OC(C)(C)C)CCN(C(=O)C(F)(F)F)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN(CCN(C(=O)C(F)(F)F)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H52F3N3O9/c1-26(2,3)42-21(37)17-34(15-16-36(25(41)30(31,32)33)20-24(40)45-29(10,11)12)13-14-35(18-22(38)43-27(4,5)6)19-23(39)44-28(7,8)9/h13-20H2,1-12H3
• InChIKey: FUUGKILPDMMCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(N-{2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]ethyl}-2,2,2-trifluoroacetamido)acetate
• IUPAC Traditional name: tert-butyl 2-(N-{2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]ethyl}-2,2,2-trifluoroacetamido)acetate
• Synonyms: Di-tert-butyl 3,6-Bis[(tert-butoxycarbonyl)methyl]-9-(trifluoroacetyl)-3,6,9-triazaundecanedionate; Diethylenetriaminetetraacetic Acid Trifluoroacetamide Tetra(tert-butyl Ester)

Database IDs

• PubChem SID: 162261475
• PubChem CID: 10675810

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7266784
• LogD (pH = 7.4): 3.2833583
• Log P: 3.2980294
• Molar Refractivity: 159.9449 cm^3
• Polarizability: 62.733658 Å^3
• Polar Surface Area: 131.99 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Dark Brown Semi-Solid