Methyl alpha-(acetylamino)benzenebutanoate

Base Information

• Chemical Name: Methyl alpha-(acetylamino)benzenebutanoate
• CAS No.: 36061-01-5
• Molecular Formula: C13H17NO3
• Molecular Weight: 235.283
• DSSTox Substance ID: DTXSID401282099
• Mol file: 36061-01-5.mol

Synonyms:Methyl alpha-(acetylamino)benzenebutanoate;DTXSID401282099;36061-01-5

Chemical Property of Methyl alpha-(acetylamino)benzenebutanoate

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 235.12084340
• Heavy Atom Count: 17
• Complexity: 259

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CCC1=CC=CC=C1)C(=O)OC

Technology Process of Methyl alpha-(acetylamino)benzenebutanoate

There total 4 articles about Methyl alpha-(acetylamino)benzenebutanoate 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%

3-oxo-2-phenethyl-pentanoic acid methyl ester → (+/-)-N-acetylhomophenylalanine methyl ester (36061-01-5)

Guidance literature:

With sodium azide; methanesulfonic acid; In 1,2-dimethoxyethane; at -30 - 20 ℃; for 3h;

DOI:10.1016/0040-4020(95)00989-2

Reference yield: 72.0%

N-methylsulfonylphthalimide (109722-87-4) + Methyl 2-acetamidoacrylate (35356-70-8) → (+/-)-N-acetylhomophenylalanine methyl ester (36061-01-5)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; water; In acetonitrile; at 20 ℃; for 18h; Irradiation; Inert atmosphere;

DOI:10.1002/cctc.201900446

Reference yield: 27.0%

Methyl 2-acetamidoacrylate (35356-70-8) + zinc phenylmethanesulfinate → (+/-)-N-acetylhomophenylalanine methyl ester (36061-01-5) + C13H17NO5S

Guidance literature:

Methyl 2-acetamidoacrylate; With C₄₂H₃₈F₁₀IrN₆⁽³⁺⁾*3Cl^(1-); acetic acid; In water; for 0.833333h; Irradiation; Inert atmosphere;

zinc phenylmethanesulfinate; for 3.5h; Irradiation; Inert atmosphere;

DOI:10.1002/chem.202002599

upstream raw materials:

N-methylsulfonylphthalimide

Methyl 2-acetamidoacrylate

Downstream raw materials:

(R)-2-Acetamido-4-phenylbutansaeure

N-acetyl-D-homophenylalanine methyl ester

(2R)-N-acetyl-2-amino-4-phenylbutyric acid