(3S)-3-carbamoyl-3-acetamidopropanoic acid

Base Information

• Chemical Name: (3S)-3-carbamoyl-3-acetamidopropanoic acid
• CAS No.: 60803-67-0
• Molecular Formula: C₆H₁₀N₂O₄
• Molecular Weight: 174.156
• Hs Code.: 2924199090
• European Community (EC) Number: 841-259-7
• DSSTox Substance ID: DTXSID70427184
• Nikkaji Number: J722.813I
• Wikidata: Q82239886
• Mol file: 60803-67-0.mol

Synonyms:60803-67-0;AC-ASP-NH2;(3S)-3-carbamoyl-3-acetamidopropanoic acid;(3S)-3-acetamido-4-amino-4-oxobutanoic acid;(S)-3-Acetamido-4-amino-4-oxobutanoic acid;Acetyl-L-aspartic alpha-amide;Ac-L-isoasparagine;Ac-Asp-NH2, AldrichCPR;SCHEMBL8847420;DTXSID70427184;MFCD00237475;AKOS006274724;CS-0262404;EN300-82453;Butanoic acid,3-(acetylamino)-4-amino-4-oxo-,(3S)-;Z1198152828

Chemical Property of (3S)-3-carbamoyl-3-acetamidopropanoic acid

Chemical Property:

• Melting Point: 162-164 °C (decomp)
• Boiling Point: 556.8±45.0 °C(Predicted)
• PKA: 4.10±0.10(Predicted)
• PSA: 109.49000
• Density: 1.346±0.06 g/cm3(Predicted)
• LogP: -0.45770
• Storage Temp.: -15°C
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 174.06405680
• Heavy Atom Count: 12
• Complexity: 214

Purity/Quality:

99% ^*data from raw suppliers

(S)-3-Acetamido-4-amino-4-oxobutanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (3S)-3-carbamoyl-3-acetamidopropanoic acid

There total 3 articles about (3S)-3-carbamoyl-3-acetamidopropanoic 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:

(S)-3-Acetylamino-succinamic acid 4-bromo-benzyl ester → Ac-Asp-NH2 (60803-67-0)

Guidance literature:

With hydrogen fluoride; at 0 ℃;

DOI:10.1021/jo00423a027

Reference yield:

L-isoasparagine (28057-52-5) + 4-nitrophenol acetate (830-03-5) → Ac-Asp-NH2 (60803-67-0)

Guidance literature:

Reference yield:

→ N-Acetyl-isoasparagin (60803-67-0)

Guidance literature:

Cbz-isoasparagin, Ac2O/H2-Pd/C;

upstream raw materials:

L-isoasparagine

4-nitrophenol acetate

Refernces

• 1、 Fauchere, Jean-Luc,Pliska, Vladimir. "Hydrophobic parameters ? of amino-acid side chains from the partitioning of N-acetyl-amino-acid amides". . p. 369 - 376. Retrieved 2007/10/02.