Boc-N,2-dimethylalanine

Base Information

• Chemical Name: Boc-N,2-dimethylalanine
• CAS No.: 146000-39-7
• Molecular Formula: C10H19 N O4
• Molecular Weight: 217.265
• Hs Code.: 29224985
• European Community (EC) Number: 866-362-4
• DSSTox Substance ID: DTXSID10370483
• Nikkaji Number: J733.362E
• Wikidata: Q82157640
• Mol file: 146000-39-7.mol

Synonyms:Boc-N-Me-Aib-OH;146000-39-7;Boc-N,2-dimethylalanine;Boc-N-methyl-aminoisobutyric acid;N-Boc-N,2-dimethylalanine;2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic Acid;MFCD01862912;Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N,2-dimethyl-;SCHEMBL186289;N-Boc-N,2-dimethyl-DL-alanine;AMY4316;DTXSID10370483;KPDLITGXUYMJEC-UHFFFAOYSA-N;ZB1745;AKOS005264206;AS-19234;SY107426;2-[Boc(methyl)amino]-2-methylpropanoic Acid;Boc-N-Me-Aib-OH, >=98.0% (HPLC);CS-0154820;N-(tert-butoxycarbonyl)-N,2-dimethylalanine;EN300-65664;F19965;2-[Methyl(tert-butoxycarbonyl)amino]isobutyric acid;Z1021330238;2-(tert-butoxycarbonyl(methyl)amino)-2-methylpropanoic acid;N-{[(1,1-dimethylethyl)oxy]carbonyl}-N,2-dimethylalanine;N,2-Dimethyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanine;2-{[(tert-butoxy)carbonyl](methyl)amino}-2-methylpropanoic acid

Chemical Property of Boc-N,2-dimethylalanine

Chemical Property:

• Vapor Pressure: 0.000176mmHg at 25°C
• Melting Point: 154-158 °C
• Boiling Point: 306.4°Cat760mmHg
• PKA: 4.18±0.10(Predicted)
• Flash Point: 139.1°C
• PSA: 66.84000
• Density: g/cm³
• LogP: 1.71650
• Storage Temp.: Refrigerator (+4°C)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 217.13140809
• Heavy Atom Count: 15
• Complexity: 265

Purity/Quality:

99.3% ^*data from raw suppliers

Boc-N-methyl-aminoisobutyric acid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N(C)C(C)(C)C(=O)O

Technology Process of Boc-N,2-dimethylalanine

There total 4 articles about Boc-N,2-dimethylalanine 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: 95.0%

2-(methylamino)isobutyric acid (2566-34-9) + di-tert-butyl dicarbonate (24424-99-5) → N-tert-butoxycarbonyl-N-methyl-α-aminoisobutyric acid (146000-39-7)

Guidance literature:

With tetramethyl ammoniumhydroxide; In acetonitrile; for 72h; Ambient temperature;

DOI:10.1016/0040-4039(96)00589-8

Reference yield: 81.0%

Boc-Aib-OH (30992-29-1) + methyl iodide (74-88-4) → N-tert-butoxycarbonyl-N-methyl-α-aminoisobutyric acid (146000-39-7)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 0 ℃; for 24h;

DOI:10.1021/jm020985q

Reference yield:

methyl 2-((tert-butoxycarbonyl)(methyl)amino)-2-methylpropanoate → N-tert-butoxycarbonyl-N-methyl-α-aminoisobutyric acid (146000-39-7)

Guidance literature:

With water; lithium hydroxide; In 1,4-dioxane; at 50 ℃; for 42h;

DOI:10.1021/acs.orglett.9b01580

upstream raw materials:

2-(methylamino)isobutyric acid

di-tert-butyl dicarbonate

Boc-Aib-OH

methyl iodide

Downstream raw materials:

N₁-[(3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}phenyl)methyl]-N₂,2-dimethylalaninamide formate

Me-Aib-OH*HCl

tert-butyl 1-(4-((4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)naphthalen-1-yloxy)methyl)pyridin-2-ylamino)-2-methyl-1-oxopropan-2-yl(methyl)carbamate

2-[(4-fluorobenzenesulfonyl)-methylamino]-2-methyl-N-(4'-trifluoromethylbiphenyl-3-ylmethyl)propionamide