N-(tert-Butoxycarbonyl)alanyl-alpha-glutamine

Base Information

• Chemical Name: N-(tert-Butoxycarbonyl)alanyl-alpha-glutamine
• CAS No.: 18814-50-1
• Molecular Formula: C13H23 N3 O6
• Molecular Weight: 317.34
• DSSTox Substance ID: DTXSID10539033
• Mol file: 18814-50-1.mol

Synonyms:N-(tert-Butoxycarbonyl)alanyl-alpha-glutamine;18814-50-1;5-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-5-oxopentanoic acid;SCHEMBL18953129;DTXSID10539033;2-Hydroxy-5-thioureidobenzoicacid

Chemical Property of N-(tert-Butoxycarbonyl)alanyl-alpha-glutamine

Chemical Property:

• PSA: 147.82000
• LogP: 1.21660
• Storage Temp.: -15°C
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 317.15868546
• Heavy Atom Count: 22
• Complexity: 444

Purity/Quality:

>98% ^*data from raw suppliers

Boc-Ala-D-Glu-NH2 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of N-(tert-Butoxycarbonyl)alanyl-alpha-glutamine

There total 3 articles about N-(tert-Butoxycarbonyl)alanyl-alpha-glutamine 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%

tert-butoxycarbonyl-L-alanyl-D-isoglutamine benzyl ester (18814-49-8) → (R)-5-amino-4-{(S)-2-[(tert-butoxycarbonyl)amino]propanamido}-5-oxopentanoic acid (18814-50-1)

Guidance literature:

With palladium on activated charcoal; hydrogen; In methanol; for 18h;

DOI:10.1021/ja0434376

Reference yield: 58.0%

tert-butyloxycarbonyl-L-alanine p-nitrophenyl ester (2483-49-0) + D-isoglutamine hydrobromide (63648-75-9) → (R)-5-amino-4-{(S)-2-[(tert-butoxycarbonyl)amino]propanamido}-5-oxopentanoic acid (18814-50-1)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; water;

Reference yield:

D-Glutaminsaeure-α-amid-γ-benzylester (71811-14-8,80064-48-8) + Boc-Ala-O-N-hydroxysuccinimide (3392-05-0) → (R)-5-amino-4-{(S)-2-[(tert-butoxycarbonyl)amino]propanamido}-5-oxopentanoic acid (18814-50-1)

Guidance literature:

Multi-step reaction with 2 steps

1: N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 20 °C / Inert atmosphere; Cooling with ice

2: hydrogen; 10 wt% Pd(OH)2 on carbon / methanol

With 10 wt% Pd(OH)2 on carbon; hydrogen; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; methanol;

DOI:10.1021/acs.joc.0c01852

upstream raw materials:

tert-butoxycarbonyl-L-alanyl-D-isoglutamine benzyl ester

tert-butyloxycarbonyl-L-alanine p-nitrophenyl ester

D-isoglutamine hydrobromide

D-Glutaminsaeure-α-amid-γ-benzylester

Downstream raw materials:

benzyl 6-(tert-butoxycarbonyl-L-alanyl-D-isoglutaminylamino)hexanoate

tert-butyloxycarbonylalanyl-D-isoglutaminyl-N^ε-benzyloxycarbonyllysyl-D-alanine methyl ester

C₆₆H₈₇N₁₁O₁₆

C₆₀H₈₃N₁₁O₁₅

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