(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

Base Information

• Chemical Name: (R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid
• CAS No.: 479064-93-2
• Molecular Formula: C14H18ClNO4
• Molecular Weight: 299.754
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID50375871
• Wikidata: Q72447959
• Mol file: 479064-93-2.mol

Synonyms:479064-93-2;(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid;Boc-(R)-3-Amino-3-(4-chlorophenyl)propionic acid;(R)-Boc-4-chloro-beta-Phe-OH;(R)-3-(tert-butoxycarbonylamino)-3-(4-chlorophenyl)propanoic acid;(3R)-3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(R)-3-tert-Butoxycarbonylamino-3-(4-chloro-phenyl)-propionic acid;(R)-3-tert-Butoxycarbonylamino-3-(4-chlorophenyl)propionic acid;MFCD03427960;(R)-Boc-4-chlorophenyl-|A-Phe-OH;BOC-(R)-4-BETA-CHLOROPHENYLALANINE;SCHEMBL390624;DTXSID50375871;(R)-Boc-4-chlorophenyl-beta-phe-oh;(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acid;AKOS013462129;CS-W013973;AC-22026;DS-14062;A7312;EN300-1163395;Boc-(R)-3-Amino-3-(4-chlorophenyl)Propanoic acid;(R)-Boc-4-chloro-beta-Phe-OH, >=98.0% (HPLC);(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoicacid;(3R)-3-[(tert-Butoxycarbonyl)amino]-3-(4-chlorophenyl)propanoic acid;(R)-3-(tert-butoxycarbonyl)-3-(4-chlorophenyl)propanoic acid;(R)-BOC-4-CHLORO-BETA-PHE-OH

Chemical Property of (R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 4.99E-09mmHg at 25°C
• Refractive Index: 1.538
• Boiling Point: 453.9 °C at 760 mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 228.3 °C
• PSA: 75.63000
• Density: 1.243 g/cm³
• LogP: 3.77140
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 299.0924357
• Heavy Atom Count: 20
• Complexity: 346

Purity/Quality:

97% ^*data from raw suppliers

Boc-(R)-3-amino-3-(4-chlorophenyl)propionicAcid ^*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=C(C=C1)Cl
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1=CC=C(C=C1)Cl

Technology Process of (R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid

There total 3 articles about (R)-3-((tert-Butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic 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:

[(R)-1-(4-Chloro-phenyl)-3-oxo-3-((1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilanyloxy-bicyclo[2.2.1]hept-2-yl)-propyl]-carbamic acid tert-butyl ester → (R)-3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (479064-93-2,284493-65-8)

Guidance literature:

With ammonium cerium(IV) nitrate; In acetonitrile; at 0 ℃; for 16h;

DOI:10.1002/(SICI)1521-3773(20000317)39:6<1063::AID-ANIE1063>3.0.CO;2-Y

Reference yield:

[(4-chloro-phenyl)-(toluene-4-sulfonyl)-methyl]-carbamic acid benzyl ester → (R)-3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (479064-93-2,284493-65-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: LDA / tetrahydrofuran / 1 h / -78 °C

1.2: 60 percent / tetrahydrofuran / 0.25 h / -78 °C

2.1: H₂ / Pd/C / ethyl acetate / 20 °C

3.1: aq. (NH₄)2Ce(NO₃)6 / acetonitrile / 16 h / 0 °C

With ammonium cerium(IV) nitrate; hydrogen; lithium diisopropyl amide; palladium on activated charcoal; In tetrahydrofuran; ethyl acetate; acetonitrile; 1.1: Metallation / 1.2: Condensation / 2.1: Acylation / 3.1: Oxidation;

DOI:10.1002/(SICI)1521-3773(20000317)39:6<1063::AID-ANIE1063>3.0.CO;2-Y

Reference yield:

[(R)-1-(4-Chloro-phenyl)-3-oxo-3-((1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilanyloxy-bicyclo[2.2.1]hept-2-yl)-propyl]-carbamic acid benzyl ester (271600-23-8) → (R)-3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (479064-93-2,284493-65-8)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd/C / ethyl acetate / 20 °C

2: aq. (NH₄)2Ce(NO₃)6 / acetonitrile / 16 h / 0 °C

With ammonium cerium(IV) nitrate; hydrogen; palladium on activated charcoal; In ethyl acetate; acetonitrile; 1: Acylation / 2: Oxidation;

DOI:10.1002/(SICI)1521-3773(20000317)39:6<1063::AID-ANIE1063>3.0.CO;2-Y

upstream raw materials:

[(R)-1-(4-Chloro-phenyl)-3-oxo-3-((1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilanyloxy-bicyclo[2.2.1]hept-2-yl)-propyl]-carbamic acid benzyl ester

Downstream raw materials:

(R)-methyl 3-(tert-butoxycarbonyl)-3-(4-chlorophenyl)propanoate

benzyl (3R)-3-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

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