3-[(Tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

Base Information

• Chemical Name: 3-[(Tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
• CAS No.: 96363-20-1
• Molecular Formula: C15H21 N O5
• Molecular Weight: 295.335
• Hs Code.: 2922509090
• DSSTox Substance ID: DTXSID70349771
• ChEMBL ID: CHEMBL1730545
• Mol file: 96363-20-1.mol

Synonyms:96363-20-1;3-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid;3-(Boc-amino)-3-(4-methoxyphenyl)propionic acid;3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-N-Boc-3-(4-methoxyphenyl)propionic acid;3-((tert-Butoxycarbonyl)amino)-3-(4-methoxyphenyl)propanoic acid;3-{[(tert-butoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid;boc-3-amino-3-(4-methoxyphenyl)propionic acid;SMR000034065;MLS000078210;BOC-BETA-(R)-4-METHOXYPHENYLALANINE;Boc-3-amino-3-(4-methoxyphenyl)-propionic acid;3-N-Boc-Amino-3-(4-methoxyphenyl)propionic acid;MLS002581927;SCHEMBL1147823;CHEMBL1730545;(s)-boc-4-methoxy-bera-phe-oh;DTXSID70349771;HMS2340L14;Boc-beta-3-(4-methoxyphenyl)alanine;MFCD02090694;STK547027;AKOS001654731;BOC-(R)-|A-(p-methoxyphenyl)alanine;AB15129;AB15201;CS-0132374;FT-0613721;A50493;EN300-1071819;9R-0657;A845582;SR-01000002401;J-510394;SR-01000002401-2;3-(tert-butoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid;3-((tert-Butoxycarbonyl)amino)-3-(4-methoxyphenyl)propanoicacid;ss--[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methoxybenzenepropanoic acid

Chemical Property of 3-[(Tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 2.23E-09mmHg at 25°C
• Melting Point: 167-169°C (dec.)
• Refractive Index: 1.5130 (estimate)
• Boiling Point: 463.2°Cat760mmHg
• Flash Point: 233.9°C
• PSA: 84.86000
• Density: 1.167g/cm³
• LogP: 3.12660
• Storage Temp.: Freezer (-20°C)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 295.14197277
• Heavy Atom Count: 21
• Complexity: 356

Purity/Quality:

99%, ^*data from raw suppliers

3-[(tert-Butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)OC
• Uses: 3-[(tert-Butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic Acid is a useful compound for synthesis and study of antitumor activity of peptidyl epoxyketone proteasome inhibitors composed of β-amino acids.

Technology Process of 3-[(Tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

There total 3 articles about 3-[(Tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)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: 88.0%

di-tert-butyl dicarbonate (24424-99-5) + 3-amino-3-(4-methoxyphenyl)propionic acid (5678-45-5) → D,L-3-<<(1,1-dimethylethoxy)carbonyl>amino>-3-(4-methoxyphenyl)propanoic acid (96363-20-1,500788-87-4)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; water; 1.) 0 deg C, 10 min, 2.) RT, 3 h;

DOI:10.1021/jo00213a012

Reference yield:

4-methoxy-benzaldehyde (123-11-5) → D,L-3-<<(1,1-dimethylethoxy)carbonyl>amino>-3-(4-methoxyphenyl)propanoic acid (96363-20-1,500788-87-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 51 percent / ammonium acetate / ethanol; H₂O / 13 h / Heating

2: 88 percent / 1 N NaOH / dioxane; H₂O / 1.) 0 deg C, 10 min, 2.) RT, 3 h

With ammonium acetate; sodium hydroxide; In 1,4-dioxane; ethanol; water;

DOI:10.1021/jo00213a012

Reference yield:

→ D,L-3-<<(1,1-dimethylethoxy)carbonyl>amino>-3-(4-methoxyphenyl)propanoic acid (96363-20-1,500788-87-4)

Guidance literature:

upstream raw materials:

di-tert-butyl dicarbonate

3-amino-3-(4-methoxyphenyl)propionic acid

4-methoxy-benzaldehyde

Downstream raw materials:

methyl D,L-3-<<(1,1-dimethylethoxy)carbonyl>amino>-3-(4-methoxyphenyl)propanoate

C₂₅H₃₀⁽²⁾HNO₇

C₂₅H₃₀⁽²⁾HNO₇

C₁₈H₂₆⁽²⁾HNO₅

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