Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester)

Base Information

• Chemical Name: Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester)
• CAS No.: 180152-84-5
• Molecular Formula: C₂₄H₄₂F₃N₃O₇
• Molecular Weight: 541.609
• DSSTox Substance ID: DTXSID70441289
• Wikidata: Q82258008
• Mol file: 180152-84-5.mol

Synonyms:180152-84-5;Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester);tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]acetate;AGN-PC-0N61Y5;DTXSID70441289;FBVPJOYSURPZDJ-UHFFFAOYSA-N;FT-0666765

Chemical Property of Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester)

Chemical Property:

• PSA: 117.97000
• LogP: 3.13430
• Solubility.: Chloroform, Dichloromethane
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 18
• Exact Mass: 541.29748517
• Heavy Atom Count: 37
• Complexity: 752

Purity/Quality:

98% ^*data from raw suppliers

DiethylenetriaminetriaceticAcidTrifluoroacetamideTri(tert-butylEster) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)CN(CCNC(=O)C(F)(F)F)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Uses: Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester) (cas# 180152-84-5) is a compound useful in organic synthesis.

Technology Process of Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester)

There total 1 articles about Diethylenetriaminetriacetic Acid Trifluoroacetamide Tri(tert-butyl Ester) which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

bromoacetic acid tert-butyl ester (5292-43-3) + 1-Trifluoroacetyl-1,4,7-triazaheptane (193143-28-1) → {[2-(Bis-tert-butoxycarbonylmethyl-amino)-ethyl]-[2-(2,2,2-trifluoro-acetylamino)-ethyl]-amino}-acetic acid tert-butyl ester (180152-84-5)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; Yield given; Ambient temperature;

DOI:10.1021/jm950949+

Reference yield:

{[2-(Bis-tert-butoxycarbonylmethyl-amino)-ethyl]-[2-(2,2,2-trifluoro-acetylamino)-ethyl]-amino}-acetic acid tert-butyl ester (180152-84-5) → 3-Benzyloxycarbonylmethyl-6,9-bis(t-butoxycarbonylmethyl)-3,6,9-triazaundecanedicarboxylic acid-di-t-butyl ester (180152-87-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) NaH / 1.) DMF, from -15 deg C to RT, 2.) DMF, RT, overnight

2: hydrazine / 2-methyl-propan-2-ol / 3.5 h / 0 °C

3: N,N-diisopropylethylamine / dimethylformamide / Ambient temperature

With sodium hydride; N-ethyl-N,N-diisopropylamine; hydrazine; In N,N-dimethyl-formamide; tert-butyl alcohol;

DOI:10.1021/jm950949+

Reference yield:

bromoacetic acid tert-butyl ester (5292-43-3) + {[2-(Bis-tert-butoxycarbonylmethyl-amino)-ethyl]-[2-(2,2,2-trifluoro-acetylamino)-ethyl]-amino}-acetic acid tert-butyl ester (180152-84-5) → 6,9-Bis(t-butyloxycarbonylmethyl)-3-trifluoroacetyl-3,6,9-triaza-undecanedicarboxylic acid-di-t-butyl ester (180152-85-6)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) DMF, from -15 deg C to RT, 2.) DMF, RT, overnight;

DOI:10.1021/jm950949+

upstream raw materials:

bromoacetic acid tert-butyl ester

1-Trifluoroacetyl-1,4,7-triazaheptane

Downstream raw materials:

6,9-Bis(t-butyloxycarbonylmethyl)-3-trifluoroacetyl-3,6,9-triaza-undecanedicarboxylic acid-di-t-butyl ester

3-Benzyloxycarbonylmethyl-6,9-bis(t-butoxycarbonylmethyl)-3,6,9-triazaundecanedicarboxylic acid-di-t-butyl ester

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