(S)-3,3-Dimethyl-2-((1R,2R)-2-pent-4-ynyl-cyclopropoxycarbonylamino)-butyric acid, tert-butylamine salt

Base Information

• Chemical Name: (S)-3,3-Dimethyl-2-((1R,2R)-2-pent-4-ynyl-cyclopropoxycarbonylamino)-butyric acid, tert-butylamine salt
• CAS No.: 1425038-21-6
• Molecular Formula: C15H23NO4.C4H11N
• Molecular Weight: 354.49
• Mol file: 1425038-21-6.mol

Synonyms:(S)-3,3-Dimethyl-2-((1R,2R)-2-pent-4-ynyl-cyclopropoxycarbonylamino)-butyric acid, tert-butylamine salt;Alkyne Acid t-butylamine;3-Methyl-N-[[[(1R,2R)-2-(4-pentyn-1-yl)cyclopropyl]oxy]carbonyl]-L-valine compd. with 2-methyl-2-propanamine;(S)-3,3-Dimethyl-2-((((1R,2R)-2-(pent-4-yn-1-yl)cyclopropoxy)carbonyl)amino)butyric acid tert-butylamine salt;MK-5172 Intermediate 2

Chemical Property of (S)-3,3-Dimethyl-2-((1R,2R)-2-pent-4-ynyl-cyclopropoxycarbonylamino)-butyric acid, tert-butylamine salt

Chemical Property:

• PSA: 101.65000
• LogP: 4.23870
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C

Purity/Quality:

99+% ^*data from raw suppliers

(S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-yn-1-yl)cyclopropoxy)carbonyl)amino)butyricAcidtert-ButylamineSalt ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: (S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-yn-1-yl)cyclopropoxy)carbonyl)amino)butyric Acid tert-Butylamine Salt is an antiviral agent and Grazoprevir (M424985) intermediate. Grazoprevir is a second-generation NS3/4A protease inhibitor. It is a COVID19-related research product.

Technology Process of (S)-3,3-Dimethyl-2-((1R,2R)-2-pent-4-ynyl-cyclopropoxycarbonylamino)-butyric acid, tert-butylamine salt

There total 7 articles about (S)-3,3-Dimethyl-2-((1R,2R)-2-pent-4-ynyl-cyclopropoxycarbonylamino)-butyric acid, tert-butylamine salt 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:

(S)-3,3-dimethyl-2-(((1R,2R)-2-(pent-4-ynyl)cyclopropoxy)carbonylamino)butanoic acid (1425038-19-2) + tert-butylamine (75-64-9) → (S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-yn-1-yl)cyclopropoxy)carbonyl)amino)butanoic acid tert-butylamine salt (1425038-21-6)

Guidance literature:

In tert-butyl methyl ether; at 40 ℃; Sealed tube;

Reference yield:

L-tert-Leucine (20859-02-3) + C12H14N2O2 + tert-butylamine (75-64-9) → (S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-yn-1-yl)cyclopropoxy)carbonyl)amino)butanoic acid tert-butylamine salt (1425038-21-6)

Guidance literature:

L-tert-Leucine; C₁₂H₁₄N₂O₂; With 2-hydroxy-pyridine N-oxide; In 2-methyltetrahydrofuran; 1-methyl-pyrrolidin-2-one; at 60 - 65 ℃; Large scale;

tert-butylamine; In tert-butyl methyl ether; at 40 ℃; Large scale;

DOI:10.1021/acs.orglett.7b02867

Reference yield:

(1R,2R)-N,N-dimethyl-2-(pent-4-en-1-yl)cyclopropane-1-carboxamide → (S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-yn-1-yl)cyclopropoxy)carbonyl)amino)butanoic acid tert-butylamine salt (1425038-21-6)

Guidance literature:

Multi-step reaction with 5 steps

1.1: 2-methyltetrahydrofuran; tetrahydrofuran / 3.5 h / 60 °C / Inert atmosphere

2.1: pyridine; pyridinium hydrobromide perbromide / hexane; acetonitrile / -5 - 5 °C

3.1: urea hydrogen peroxide adduct; trifluoroacetic anhydride / ethyl acetate / 19 h / 0 - 3 °C / Inert atmosphere

3.2: 0 - 25 °C / Inert atmosphere

4.1: 2-methyltetrahydrofuran / 0 °C

4.2: 60 - 65 °C

5.1: tert-butyl methyl ether / 40 °C / Sealed tube

With pyridine; pyridinium hydrobromide perbromide; urea hydrogen peroxide adduct; trifluoroacetic anhydride; In tetrahydrofuran; 2-methyltetrahydrofuran; hexane; tert-butyl methyl ether; ethyl acetate; acetonitrile; 1.1: |Grignard Reaction / 3.1: |Baeyer-Villiger Ketone Oxidation;

upstream raw materials:

(1R,2R)-2-(pent-4-yn-1-yl)cyclopropan-1-ol

(S)-3,3-dimethyl-2-(((1R,2R)-2-(pent-4-ynyl)cyclopropoxy)carbonylamino)butanoic acid

tert-butylamine

(S)-1-chlorohept-6-en-2-ol

Downstream raw materials:

methyl (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-18,19-didehydro-1,1a,3,4,5,6,9,10,20,21,22,22a-dodecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3, 6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylate

methyl (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxa-diazacyclononadecino[11,12-b]quinoxaline-8-carboxylate

(1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradeca-hydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid hydrate

grazoprevir

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