benzyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamate

Base Information

• Chemical Name: benzyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• CAS No.: 50444-54-7
• Molecular Formula: C14H19 N3 O4
• Molecular Weight: 293.323
• Hs Code.: 2924299090
• NSC Number: 164062
• DSSTox Substance ID: DTXSID00304050
• Mol file: 50444-54-7.mol

Synonyms:benzyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamate;NSC164062;DTXSID00304050;NSC-164062;FT-0698487

Chemical Property of benzyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamate

Chemical Property:

• Vapor Pressure: 5.34E-14mmHg at 25°C
• Boiling Point: 592.2°C at 760 mmHg
• PKA: 11.14±0.46(Predicted)
• Flash Point: 312°C
• PSA: 110.52000
• Density: 1.216g/cm³
• LogP: 1.77340
• Storage Temp.: -15°C
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 293.13755610
• Heavy Atom Count: 21
• Complexity: 380

Purity/Quality:

97% ^*data from raw suppliers

Z-ALA-ALA-NH2 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)N)NC(=O)C(C)NC(=O)OCC1=CC=CC=C1
• Uses: Z-ALA-ALA-NH2 is used in preparation of substituted Iminothiazolidinone compounds as inhibitors of type III secretion in Gram-neg. bacteria useful in treatment of bacterial infection.

Technology Process of benzyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamate

There total 16 articles about benzyl N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]carbamate 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: 87.6%

L-alanine amide (7324-05-2) + Z-L-Ala carbamoylmethyl ester (4816-87-9) → N-Cbz-Ala (1142-20-7) + benzyl (S)-1-((S)-1-amino-1-oxopropan-2-ylamino)-1-oxopropan-2-ylcarbamate (50444-54-7)

Guidance literature:

With phosphate buffer; α-chymotrypsin; In dimethyl sulfoxide; at -24 ℃; for 120h; pH=8.0;

DOI:10.1016/j.tetasy.2005.10.042

Reference yield: 70.0%

L-alanine amide (7324-05-2) + Z-L-Ala 2,2,2-trichloroethyl ester (67850-37-7) → benzyl (S)-1-((S)-1-amino-1-oxopropan-2-ylamino)-1-oxopropan-2-ylcarbamate (50444-54-7)

Guidance literature:

In water; dimethyl sulfoxide; at 24 ℃; for 6h; porcine pancreas lipase (EC 3.1.1.3, type II crude), phosphate buffer (pH 8);

DOI:10.1016/S0040-4020(01)81283-7

Reference yield: 70.0%

L-alanine amide (7324-05-2) + Z-L-Ala 2-chloroethyl ester (130446-89-8) → benzyl (S)-1-((S)-1-amino-1-oxopropan-2-ylamino)-1-oxopropan-2-ylcarbamate (50444-54-7)

Guidance literature:

In water; dimethyl sulfoxide; at 24 ℃; for 24h; porcine pancreas lipase (EC 3.1.1.3, type II crude), phosphate buffer (pH 8);

DOI:10.1016/S0040-4020(01)81283-7

upstream raw materials:

L-alanine amide

Z-L-Ala 2,2,2-trichloroethyl ester

Z-L-Ala 2-chloroethyl ester

Z-L-Ala benzyl ester

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