Acetyl-L-isoleucine methyl amide

Base Information

• Chemical Name: Acetyl-L-isoleucine methyl amide
• CAS No.: 32483-16-2
• Molecular Formula: C₉H₁₈N₂O₂
• Molecular Weight: 186.254
• Hs Code.: 2924199090
• DSSTox Substance ID: DTXSID90427186
• Nikkaji Number: J1.546.889K
• Wikidata: Q82239889
• Mol file: 32483-16-2.mol

Synonyms:32483-16-2;Acetyl-L-isoleucine methyl amide;Ac-Ile-NHMe;(2S,3S)-2-Acetamido-N,3-dimethylpentanamide;SCHEMBL13596361;DTXSID90427186;MFCD00237495;AKOS006274979;FD21825;AS-49213;CS-0451017;J-018757

Chemical Property of Acetyl-L-isoleucine methyl amide

Chemical Property:

• Vapor Pressure: 6.71E-07mmHg at 25°C
• Refractive Index: 1.449
• Boiling Point: 409°C at 760 mmHg
• PKA: 14.62±0.46(Predicted)
• Flash Point: 176.4°C
• PSA: 58.20000
• Density: 0.981g/cm³
• LogP: 1.06500
• Storage Temp.: Store at RT.
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 186.136827821
• Heavy Atom Count: 13
• Complexity: 192

Purity/Quality:

99% ^*data from raw suppliers

Ac-Ile-NHMe ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C(=O)NC)NC(=O)C
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)NC)NC(=O)C

Technology Process of Acetyl-L-isoleucine methyl amide

There total 4 articles about Acetyl-L-isoleucine methyl amide 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: 67.0%

acetic anhydride (108-24-7) + L-isoleucine methylamide (128633-26-1) → Ac-L-Ile-NHMe (32483-16-2)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/acs.joc.8b01756

Reference yield:

N-(tert-butyloxycarbonyl)-L-isoleucine (13139-16-7) → Ac-L-Ile-NHMe (32483-16-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 2-chloro-4,6-dimethoxy-1 ,3,5-triazine; dmap; 4-methyl-morpholine / dichloromethane / 12 h / 0 - 20 °C

2: trifluoroacetic acid / dichloromethane / 0.33 h / 0 - 20 °C

3: triethylamine / dichloromethane / 0 - 20 °C

With 4-methyl-morpholine; dmap; 2-chloro-4,6-dimethoxy-1 ,3,5-triazine; triethylamine; trifluoroacetic acid; In dichloromethane;

DOI:10.1021/acs.joc.8b01756

Reference yield:

((1S,2S)-2-Methyl-1-methylcarbamoyl-butyl)-carbamic acid tert-butyl ester → Ac-L-Ile-NHMe (32483-16-2)

Guidance literature:

Multi-step reaction with 2 steps

1: trifluoroacetic acid / dichloromethane / 0.33 h / 0 - 20 °C

2: triethylamine / dichloromethane / 0 - 20 °C

With triethylamine; trifluoroacetic acid; In dichloromethane;

DOI:10.1021/acs.joc.8b01756

upstream raw materials:

N-(tert-butyloxycarbonyl)-L-isoleucine

acetic anhydride

L-isoleucine methylamide

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