M7Ubk3FJ4N

Base Information

• Chemical Name: M7Ubk3FJ4N
• CAS No.: 163209-37-8
• Molecular Formula: C₂₀H₂₄N₄O₅S
• Molecular Weight: 432.5
• UNII: M7UBK3FJ4N
• ChEMBL ID: CHEMBL326492
• Nikkaji Number: J1.073.310C
• Mol file: 163209-37-8.mol

Synonyms:L-750034;M7UBK3FJ4N;UNII-M7UBK3FJ4N;CHEMBL326492;L750034;163209-37-8;N-(Phenylsulfonyl)-3-((4-(1-piperazinyl)benzoyl)amino)-L-alanine;L-Alanine, N-(phenylsulfonyl)-3-((4-(1-piperazinyl)benzoyl)amino)-;(2S)-2-Benzenesulfonamido-3-((4-(piperazin-1-yl)phenyl)formamido)propanoic acid;BDBM50076058;(S)-2-Benzenesulfonylamino-3-(4-piperazin-1-yl-benzoylamino)-propionic acid;2-((S)-Benzenesulfonylamino)-3-(4-piperazin-1-yl-benzoylamino)-propionic acid;2-Benzenesulfonylamino-3-(4-piperazin-1-yl-benzoylamino)-propionic acid(L-750034)

Chemical Property of M7Ubk3FJ4N

Chemical Property:

• XLogP3: -1.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 432.14674105
• Heavy Atom Count: 30
• Complexity: 676

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CCN1)C2=CC=C(C=C2)C(=O)NCC(C(=O)O)NS(=O)(=O)C3=CC=CC=C3
• Isomeric SMILES: C1CN(CCN1)C2=CC=C(C=C2)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C3=CC=CC=C3

Technology Process of M7Ubk3FJ4N

There total 5 articles about M7Ubk3FJ4N 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:

4-[4-(2-benzenesulfonylamino-2-tert-butoxycarbonyl-ethylcarbamoyl)-phenyl]-piperazine-1-carboxylic acid tert-butyl ester (163210-45-5) → (S)-2-Benzenesulfonylamino-3-(4-piperazin-1-yl-benzoylamino)-propionic acid (163209-37-8)

Guidance literature:

With trifluoroacetic acid; In water; at 20 ℃; for 1h;

DOI:10.1016/j.bmc.2005.10.060

Reference yield:

4-(4-(1,1-dimethylethoxycarbonyl)piperazin-1-yl)benzoic acid (162046-66-4) → (S)-2-Benzenesulfonylamino-3-(4-piperazin-1-yl-benzoylamino)-propionic acid (163209-37-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 1-hydroxybenzotriazole; N-methylmorpholine; 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride / dimethylformamide / 18 h / 20 °C

2: 7.9 mg / trifluoroacetic acid / H₂O / 1 h / 20 °C

With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; trifluoroacetic acid; In water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmc.2005.10.060

Reference yield:

4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylic acid tert-butyl ester (234082-33-8) → (S)-2-Benzenesulfonylamino-3-(4-piperazin-1-yl-benzoylamino)-propionic acid (163209-37-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 400 mg / NaOH / H₂O; methanol; tetrahydrofuran / 8 h / 50 °C

2: 1-hydroxybenzotriazole; N-methylmorpholine; 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride / dimethylformamide / 18 h / 20 °C

3: 7.9 mg / trifluoroacetic acid / H₂O / 1 h / 20 °C

With 4-methyl-morpholine; sodium hydroxide; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; trifluoroacetic acid; In tetrahydrofuran; methanol; water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmc.2005.10.060

upstream raw materials:

4-[4-(2-benzenesulfonylamino-2-tert-butoxycarbonyl-ethylcarbamoyl)-phenyl]-piperazine-1-carboxylic acid tert-butyl ester

4-(4-(1,1-dimethylethoxycarbonyl)piperazin-1-yl)benzoic acid

4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylic acid tert-butyl ester

4-fluorobenzoic acid ethyl ester