Boc-(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid

Base Information

• Chemical Name: Boc-(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid
• CAS No.: 501015-18-5
• Molecular Formula: C15H18F3NO4
• Molecular Weight: 333.304
• DSSTox Substance ID: DTXSID90375875
• Wikidata: Q82164516
• Mol file: 501015-18-5.mol

Synonyms:501015-18-5;Boc-(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid;(R)-Boc-3-(trifluoromethyl)-beta-Phe-OH;(R)-Boc-3-(trifluoromethyl)-|A-Phe-OH;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid;(R)-3-((tert-Butoxycarbonyl)amino)-3-(3-(trifluoromethyl)phenyl)propanoic acid;Boc-(R)-3-amino-3-(3-trifluoromethylphenyl)propionic acid;(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid;BOC-3-TRIFLUOROMETHYL-D-B-PHENYLALANINE;DTXSID90375875;UPKLBXIBSSZUID-LLVKDONJSA-N;MFCD03427964;AKOS015948848;HY-W141802;AC-25356;PS-12191;CS-0201599;A50461;EN300-1071223;boc-(r)-3-amino-3-(3-trifluoromethylphenyl)propanoic acid;(R)-Boc-3-(trifluoromethyl)-beta-Phe-OH, >=95.0% (HPLC);Boc-(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionicacid;(3R)-3-[(tert-Butoxycarbonyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid;(R)-3-((tert-Butoxycarbonyl)amino)-3-(3-(trifluoromethyl)phenyl)propanoicacid

Chemical Property of Boc-(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid

Chemical Property:

• Vapor Pressure: 1.21E-07mmHg at 25°C
• Boiling Point: 415.4°C at 760 mmHg
• Flash Point: 205°C
• PSA: 75.63000
• Density: 1.269g/cm³
• LogP: 4.13680
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 333.11879254
• Heavy Atom Count: 23
• Complexity: 431

Purity/Quality:

98%min ^*data from raw suppliers

(R)-Boc-3-(trifluoromethyl)-β-Phe-OH ≥95.0% (HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=CC=C1)C(F)(F)F
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CC(=CC=C1)C(F)(F)F

Technology Process of Boc-(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid

There total 2 articles about Boc-(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid 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:

di-tert-butyl dicarbonate (24424-99-5) + 3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid (143438-91-9,793663-51-1) → 3-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid (501015-18-5,683219-25-2)

Guidance literature:

With sodium hydroxide; In tert-butyl alcohol; at 0 - 20 ℃; for 18h;

Reference yield:

3-Trifluoromethylbenzaldehyde (454-89-7) → 3-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid (501015-18-5,683219-25-2)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonium formate / ethanol / 12 h / Reflux

2: sodium hydroxide / tert-butyl alcohol / 18 h / 0 - 20 °C

With ammonium formate; sodium hydroxide; In ethanol; tert-butyl alcohol;

Reference yield:

3-{[(tert-butoxy)carbonyl]amino}-3-[3-(trifluoromethyl)phenyl]propanoic acid (501015-18-5,683219-25-2) → N-{4-amino-4-[3-(trifluoromethyl)phenyl]butan-2-yl}acetamide hydrochloride

Guidance literature:

Multi-step reaction with 5 steps

1: O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 20 °C

2: tetrahydrofuran / 12 h / 0 - 20 °C

3: hydrogen; acetic acid; ammonium acetate; palladium on activated charcoal / methanol / 12 h / 20 °C / Molecular sieve

4: trimethylamine / dichloromethane / 2 h / 0 - 20 °C

5: hydrogenchloride / dichloromethane; 1,4-dioxane / 16 h / 0 - 20 °C

With hydrogenchloride; palladium on activated charcoal; ammonium acetate; hydrogen; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; acetic acid; N-ethyl-N,N-diisopropylamine; trimethylamine; In tetrahydrofuran; 1,4-dioxane; methanol; dichloromethane; N,N-dimethyl-formamide;

upstream raw materials:

3-Trifluoromethylbenzaldehyde

di-tert-butyl dicarbonate

3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid

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