Boc-N-Me-D-Allo-Ile-OH

Base Information

• Chemical Name: Boc-N-Me-D-Allo-Ile-OH
• CAS No.: 53462-50-3
• Molecular Formula: C₁₂H₂₃NO₄
• Molecular Weight: 245.319
• DSSTox Substance ID: DTXSID00427192
• Wikidata: Q72503943
• Mol file: 53462-50-3.mol

Synonyms:Boc-N-Me-D-Allo-Ile-OH;53462-50-3;N-Boc-N-methyl-D-allo-isoleucine;(2R,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid;Boc-N-Me-Allo-Ile-OH;MFCD00237568;DTXSID00427192;136092-80-3;Boc-N-alpha-methyl-D-alloisoleucine;FD21814;AS-77761;CS-0322967;A870719;N-(tert-butoxycarbonyl)-N-methyl-D-alloisoleucine;(2R,3S)-2-(tert-butoxycarbonyl(methyl)amino)-3-methylpentanoic acid

Chemical Property of Boc-N-Me-D-Allo-Ile-OH

Chemical Property:

• Boiling Point: 338.2±21.0 °C(Predicted)
• PKA: 4.05±0.22(Predicted)
• PSA: 66.84000
• Density: 1.053±0.06 g/cm3(Predicted)
• LogP: 2.35260
• Storage Temp.: Store at RT.
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 245.16270821
• Heavy Atom Count: 17
• Complexity: 283

Purity/Quality:

97% ^*data from raw suppliers

N-Boc-N-methyl-D-allo-isoleucine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Boc-N-Me-D-Allo-Ile-OH

There total 12 articles about Boc-N-Me-D-Allo-Ile-OH 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: 98.0%

N-tert-butyloxy-isoleucine (13139-16-7,35264-07-4,55721-65-8,55780-90-0,116194-21-9) + methyl iodide (74-88-4) → (2S)-2-[[(tert-butoxy)carbonyl](methyl)amino]-3-methylpentanoic acid (52498-32-5,53462-50-3,136092-80-3)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 0 - 20 ℃; for 26h; Inert atmosphere;

DOI:10.1007/s00044-016-1555-5

Reference yield: 92.0%

N-(tert-butyloxycarbonyl)-L-isoleucine (13139-16-7) + methyl iodide (74-88-4) → (2S,3S)-2-[N-(tert-butoxycarbonyl)-N-methyl]amino-3-methylpentanoic acid (53462-50-3,136092-80-3,52498-32-5)

Guidance literature:

With sodium hydride; In tetrahydrofuran; mineral oil; at 0 - 25 ℃; for 36h;

DOI:10.17344/acsi.2016.2322

Reference yield: 92.0%

(S)-4-sec-Butyl-5-oxo-oxazolidine-3-carboxylic acid tert-butyl ester → (2S)-2-[[(tert-butoxy)carbonyl](methyl)amino]-3-methylpentanoic acid (52498-32-5,53462-50-3,136092-80-3)

Guidance literature:

With chloro-trimethyl-silane; sodium cyanoborohydride; In acetonitrile; for 0.166667h; Ambient temperature;

DOI:10.1246/cl.1999.299

upstream raw materials:

N-(tert-butyloxycarbonyl)-L-isoleucine

methyl iodide

dimethyl sulfate

L-isoleucine

Downstream raw materials:

Boc-L-MeIle-L-Pro-L-Phe-NH₂

L-isoleucine

Boc-D-allo-isoleucinal

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