(2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Ester

Base Information

• Chemical Name: (2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Ester
• CAS No.: 201283-56-9
• Molecular Formula: C₂₃H₃₆N₂O₁₀
• Molecular Weight: 500.546
• DSSTox Substance ID: DTXSID201101150
• Mol file: 201283-56-9.mol

Synonyms:201283-56-9;(2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Ester;tert-butyl (2S)-1-[(3S)-3-[[(3S)-3-acetyloxy-4-methoxy-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]azetidine-2-carboxylate;(2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-;1-Azetidinebutanoic acid, alpha-[[(3S)-3-(acetyloxy)-4-methoxy-1,4-dioxobutyl]amino]-2-[(1,1-dimethylethoxy)carbonyl]-gamma-oxo-, 1,1-dimethylethyl ester, (alphaS,2S)-;LQRHWAIDWDZGBA-JYJNAYRXSA-N;DTXSID201101150;J-013038;(2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tBoc-propanoyl]azetidine-2-carboxylic Acid tBu Ester;(2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Est er;1,1-Dimethylethyl (alphaS,2S)-alpha-[[(3S)-3-(acetyloxy)-4-methoxy-1,4-dioxobutyl]amino]-2-[(1,1-dimethylethoxy)carbonyl]-gamma-oxo-1-azetidinebutanoate

Chemical Property of (2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 641.913°C at 760 mmHg
• PKA: 13.14±0.46(Predicted)
• Flash Point: 342.017°C
• PSA: 154.61000
• Density: 1.214g/cm³
• LogP: 0.96920
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 15
• Exact Mass: 500.23699535
• Heavy Atom Count: 35
• Complexity: 840

Purity/Quality:

96% ^*data from raw suppliers

(2S,3S,3''''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylicAcidtert-butylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC(CC(=O)NC(CC(=O)N1CCC1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
• Isomeric SMILES: CC(=O)O[C@@H](CC(=O)N[C@@H](CC(=O)N1CC[C@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC

Technology Process of (2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Ester

There total 4 articles about (2S,3S,3''S)-N-[3-(3-Acetoxy-3-methoxycarbonylpropanamido)-3-tert-butoxycarbonylpropanoyl]azetidine-2-carboxylic Acid tert-butyl Ester 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: 71.2%

tert-butyl (2S)-azetidine-2-carboxylate (129740-14-3,208034-97-3) + (3S,3'S)-2-(3-acetoxy-3-methoxycarbonylpropanamido)-3-t-butoxycarbonylpropionic acid (344299-86-1) → (2S,3S,3''S)-N-[3-(3-acetoxy-3-methoxycarbonylpropanamido)-3-t-butoxycarbonylpropanoyl]azetidine-2-carboxylic acid t-butyl ester (201283-56-9)

Guidance literature:

With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In dichloromethane; at 20 ℃; for 6h;

DOI:10.1016/S0040-4020(01)00215-0

Reference yield:

4-benzyl 1-t-butyl L-aspartate (94347-11-2) → (2S,3S,3''S)-N-[3-(3-acetoxy-3-methoxycarbonylpropanamido)-3-t-butoxycarbonylpropanoyl]azetidine-2-carboxylic acid t-butyl ester (201283-56-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 95.3 percent / HOBt; DCC / CH₂Cl₂ / 6 h / 20 °C

2: 96 percent / H₂ / Pd/C / ethyl acetate / 2.5 h / 20 °C

3: 71.2 percent / HOBt; DCC / CH₂Cl₂ / 6 h / 20 °C

With hydrogen; benzotriazol-1-ol; dicyclohexyl-carbodiimide; palladium on activated charcoal; In dichloromethane; ethyl acetate;

DOI:10.1016/S0040-4020(01)00215-0

Reference yield:

(S)-2-Acetoxy-succinic acid 1-methyl ester (39701-84-3) → (2S,3S,3''S)-N-[3-(3-acetoxy-3-methoxycarbonylpropanamido)-3-t-butoxycarbonylpropanoyl]azetidine-2-carboxylic acid t-butyl ester (201283-56-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 95.3 percent / HOBt; DCC / CH₂Cl₂ / 6 h / 20 °C

2: 96 percent / H₂ / Pd/C / ethyl acetate / 2.5 h / 20 °C

3: 71.2 percent / HOBt; DCC / CH₂Cl₂ / 6 h / 20 °C

With hydrogen; benzotriazol-1-ol; dicyclohexyl-carbodiimide; palladium on activated charcoal; In dichloromethane; ethyl acetate;

DOI:10.1016/S0040-4020(01)00215-0

upstream raw materials:

(S)-2-Acetoxy-succinic acid 1-methyl ester

tert-butyl (2S)-azetidine-2-carboxylate

(3S,3'S)-2-(3-acetoxy-3-methoxycarbonylpropanamido)-3-t-butoxycarbonylpropionic acid

4-benzyl 1-t-butyl L-aspartate

Downstream raw materials:

(2S,3S,3''S)-N-[3-(3-acetoxy-3-methoxycarbonylpropylamino)-3-t-butoxycarbonylpropyl]azetidine-2-carboxylic acid t-butyl ester

2'-deoxymugineic acid

(2S,3S,3''S)-N-[3-(3-acetoxy-3-methoxycarbonylpropanethioamido)-3-t-butoxycarbonylpropanethioyl]azetidine-2-carboxylic acid t-butyl ester

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