Boc-4-benzoyl-L-phenylalanine

Base Information

• Chemical Name: Boc-4-benzoyl-L-phenylalanine
• CAS No.: 104504-43-0
• Molecular Formula: C21H23NO5
• Molecular Weight: 369.417
• DSSTox Substance ID: DTXSID90426770
• Nikkaji Number: J652.360I
• Wikidata: Q72448628
• Mol file: 104504-43-0.mol

Synonyms:104504-43-0;Boc-Bpa-OH;Boc-4-benzoyl-L-phenylalanine;(S)-3-(4-Benzoylphenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid;Boc-L-4-Benzoylphenylalanine;(2S)-3-(4-benzoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid;Boc-p-Bz-Phe-OH;Boc-Phe(4-Bzo)-OH;Boc-p-benzoylphenylalanine;(2S)-3-(4-benzoylphenyl)-2-(tert-butoxycarbonylamino)propanoic acid;SCHEMBL5065660;DTXSID90426770;HIQJNYPOWPXYIC-KRWDZBQOSA-N;L-Phenylalanine, 4-benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-;MFCD00151886;AKOS015836543;AKOS015912005;CS-W013890;Boc-Bpa-OH, >=96.0% (HPLC);PS-12873;A50147;A800989;N-(tert-Butoxycarbonyl)-4-benzoyl-L-phenylalanine;J-001186;4-benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine;N-alpha-t-Butyloxycarbonyl-4-benZoyl-L-phenylalanine (Boc-L-Bpa-OH)

Chemical Property of Boc-4-benzoyl-L-phenylalanine

Chemical Property:

• Vapor Pressure: 1.93E-13mmHg at 25°C
• Refractive Index: 1.567
• Boiling Point: 561.424 °C at 760 mmHg
• PKA: 3.79±0.10(Predicted)
• Flash Point: 293.339 °C
• PSA: 92.70000
• Density: 1.204 g/cm³
• LogP: 3.82890
• Storage Temp.: 2-8°C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 369.15762283
• Heavy Atom Count: 27
• Complexity: 525

Purity/Quality:

99% ^*data from raw suppliers

Boc-4-benzoyl-L-phenylalanine ^*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(CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)O
• Uses: Boc-4-benzoyl-L-phenylalanine is used as a reactant in the synthesis of small molecular weight peptidomimetic competitive inhibitors of protein tyrosine phosphatase 1B.

Technology Process of Boc-4-benzoyl-L-phenylalanine

There total 5 articles about Boc-4-benzoyl-L-phenylalanine 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: 100.0%

methyl (S)-3-(4-benzoylphenyl)-2-((tert-butoxycarbonyl)amino)propanoate (300811-75-0) → N-tert-butoxycarbonyl-(S)-3-(4-benzoylphenyl)alanine (104504-43-0)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃;

DOI:10.1016/S0960-894X(00)00344-9

Reference yield:

N-(tert-Butoxycarbonyl)-4-benzoyl-2',5'-dibromo-L-phenylalanine (163128-02-7) → N-tert-butoxycarbonyl-(S)-3-(4-benzoylphenyl)alanine (104504-43-0)

Guidance literature:

With hydrogen; triethylamine; palladium on activated charcoal; In ethanol; for 1.5h;

DOI:10.1021/jo00112a066

Reference yield:

N-(tert-butoxycarbonyl)-4-iodo-L-phenylalanine methyl ester (113850-76-3,210962-91-7) → N-tert-butoxycarbonyl-(S)-3-(4-benzoylphenyl)alanine (104504-43-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / PdCl₂; PPh₃ / dimethylformamide / 5 h / 90 °C

2: 100 percent / aq. NaOH / methanol / 20 °C

With sodium hydroxide; triphenylphosphine; palladium dichloride; In methanol; N,N-dimethyl-formamide; 1: Acylation / 2: Hydrolysis;

DOI:10.1016/S0960-894X(00)00344-9

upstream raw materials:

N-(tert-Butoxycarbonyl)-4-benzoyl-2',5'-dibromo-L-phenylalanine

methyl (S)-3-(4-benzoylphenyl)-2-((tert-butoxycarbonyl)amino)propanoate

tributylphenylstannane

N-(tert-butoxycarbonyl)-4-iodo-L-phenylalanine methyl ester

Downstream raw materials:

diethyl 2-{4-[(2S)-2-({(2S)-3-(4-benzoylphenyl)-2-[(tert-butoxycarbonyl)amino]propanoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonate

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