(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

Base Information

• Chemical Name: (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid
• CAS No.: 99953-00-1
• Molecular Formula: C16H23 N O5
• Molecular Weight: 309.362
• Hs Code.: 2924299090
• European Community (EC) Number: 800-790-4
• DSSTox Substance ID: DTXSID70545973
• Wikidata: Q82423642
• Mol file: 99953-00-1.mol

Synonyms:99953-00-1;N-Boc-2,6-Dimethyl-L-tyrosine;(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid;Boc-2,6-dimethyl-L-tyrosine;(S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid;(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid;N-(tert-butoxycarbonyl)-2,6-dimethyl-L-tyrosine;Boc-L-2,6-Dimethyltyrosine;Boc-2,6-dimethyl-tyrosine;l-tyrosine, n[(1,1-dimethylethoxy) carbonyl] -2,6;SCHEMBL2263756;DTXSID70545973;QSKQZXRPUXGSLR-ZDUSSCGKSA-N;AMY37542;MFCD01860643;t-butoxycarbonyl-2,6-dimethyltyrosine;AKOS015998776;GS-2603;(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoic acid;(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoicacid;AC-28925;CS-0135785;Racemic t-butoxycarbonyl 2,6-dimethyltyrosine;A846108;J-502398;(S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxy-2 pound not6-dimethylphenyl)propanoic acid;(S)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionic acid;(2S)-3-(2,6-dimethyl-4-oxidanyl-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid

Chemical Property of (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

Chemical Property:

• Melting Point: 174-177 °C
• Boiling Point: 512.0±50.0 °C(Predicted)
• PKA: 3.06±0.10(Predicted)
• PSA: 95.86000
• Density: 1.191±0.06 g/cm3(Predicted)
• LogP: 2.92030
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 309.15762283
• Heavy Atom Count: 22
• Complexity: 392

Purity/Quality:

99%, ^*data from raw suppliers

N-Boc-2,6-dimethyl-L-tyrosine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1CC(C(=O)O)NC(=O)OC(C)(C)C)C)O
• Isomeric SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C)O

Technology Process of (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid

There total 17 articles about (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)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: 97.0%

di-tert-butyl dicarbonate (24424-99-5) + 2,6-dimethyl-(S)-tyrosine hydrochloride (80110-73-2,126312-63-8) → (S)-N-Boc-2,6-dimethyltyrosine (99953-00-1,111633-04-6)

Guidance literature:

With triethylamine; In 1,4-dioxane; water; at 20 ℃;

DOI:10.1016/S0968-0896(03)00068-3

Reference yield: 94.0%

methyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (137650-15-8) → (S)-N-Boc-2,6-dimethyltyrosine (99953-00-1,111633-04-6)

Guidance literature:

methyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate; With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 1h;

With hydrogenchloride; In tetrahydrofuran; water;

DOI:10.1021/acsmedchemlett.5b00344

Reference yield: 91.0%

di-tert-butyl dicarbonate (24424-99-5) + (S)-4-acetoxy-N-acetyl-2,6-dimethylphenylalanine methyl ester (145235-86-5) → (S)-N-Boc-2,6-dimethyltyrosine (99953-00-1,111633-04-6)

Guidance literature:

di-tert-butyl dicarbonate; (S)-4-acetoxy-N-acetyl-2,6-dimethylphenylalanine methyl ester; With dmap; In tetrahydrofuran; at 20 ℃; for 16h;

With water; sodium hydroxide; In tetrahydrofuran; at 20 ℃; for 5h;

With hydrogenchloride; In water; pH=4;

DOI:10.1021/op200065p

upstream raw materials:

di-tert-butyl dicarbonate

H-Dmt

2,6-dimethyl-(S)-tyrosine hydrochloride

2,6-dimethyltyrosine hydrochloride

Downstream raw materials:

<2,6-dimethyl-Tyr¹,D-Pen²,D-Pen⁵>enkephalin

Boc-L-Dmt-Tic-OtBu

Boc-L-Dmt-L-Tic-CH₂N₃

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