benzyl (3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

Base Information

• Chemical Name: benzyl (3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
• CAS No.: 172702-58-8
• Molecular Formula: C17H22ClNO5
• Molecular Weight: 355.81300
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID20427295
• Wikidata: Q82239980
• Mol file: 172702-58-8.mol

Synonyms:172702-58-8;Boc-Asp(OBzl)-CMK;Boc-Asp(OBzl)-chloromethylketone;benzyl (3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate;Boc-L-aspartic acid beta-benzyl ester chloromethylketone;DTXSID20427295;MFCD00672491;J-010842;(S)-Benzyl 3-((tert-butoxycarbonyl)amino)-5-chloro-4-oxopentanoate;(S)-benzyl 3-(tert-butoxycarbonylamino)-5-chloro-4-oxopentanoate;(S)-Benzyl3-((tert-butoxycarbonyl)amino)-5-chloro-4-oxopentanoate;Benzyl (3S)-3-[(tert-butoxycarbonyl)amino]-5-chloro-4-oxopentanoate

Chemical Property of benzyl (3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

Chemical Property:

• PSA: 81.70000
• LogP: 3.21200
• Storage Temp.: -20°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 355.1186505
• Heavy Atom Count: 24
• Complexity: 441

Purity/Quality:

99% ^*data from raw suppliers

Boc-L-asparticacidβ-benzylesterchloromethylketone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)CCl
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC1=CC=CC=C1)C(=O)CCl
• Uses: Boc-L-aspartic acid beta-benzyl ester chloromethylketone is an Apoptosis inhibitor.

Technology Process of benzyl (3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

There total 2 articles about benzyl (3S)-5-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate 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:

BOC-L-aspartic acid 4-benzyl ester (7536-58-5,98482-77-0) → t-butoxycarbonyl-L-aspartic acid benzyl ester-chloromethylketone (172702-58-8)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N

2: 2.) HCl / 1.) ether, THF, 4 deg C, 2.) dioxane, 0 deg C, 3 h

With hydrogenchloride; triethylamine;

DOI:10.1248/cpb.44.2037

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + (S)-3-tert-Butoxycarbonylamino-4-isobutoxycarbonyloxy-4-oxo-butyric acid benzyl ester (84890-97-1) → t-butoxycarbonyl-L-aspartic acid benzyl ester-chloromethylketone (172702-58-8)

Guidance literature:

With hydrogenchloride; Yield given. Multistep reaction; 1.) ether, THF, 4 deg C, 2.) dioxane, 0 deg C, 3 h;

DOI:10.1248/cpb.44.2037

upstream raw materials:

diazomethane

(S)-3-tert-Butoxycarbonylamino-4-isobutoxycarbonyloxy-4-oxo-butyric acid benzyl ester

BOC-L-aspartic acid 4-benzyl ester

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