2-(1-Carboxymethyl-2-oxo-azepan-3-ylamino)-4-phenyl-butyric acid

Base Information

• Chemical Name: 2-(1-Carboxymethyl-2-oxo-azepan-3-ylamino)-4-phenyl-butyric acid
• CAS No.: 81878-64-0
• Molecular Formula: C₁₈H₂₄N₂O₅
• Molecular Weight: 348.399
• ChEMBL ID: CHEMBL85175
• DSSTox Substance ID: DTXSID001144071
• Pharos Ligand ID: KLVKKJ5J9RX9
• Mol file: 81878-64-0.mol

Synonyms:CHEMBL85175;SCHEMBL10942260;DTXSID001144071;2-(1-Carboxymethyl-2-oxo-azepan-3-ylamino)-4-phenyl-butyric acid;BDBM50021269;81878-64-0;3-[(1-Carboxy-3-phenylpropyl)amino]hexahydro-2-oxo-1H-azepine-1-acetic acid

Chemical Property of 2-(1-Carboxymethyl-2-oxo-azepan-3-ylamino)-4-phenyl-butyric acid

Chemical Property:

• XLogP3: -0.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 348.16852187
• Heavy Atom Count: 25
• Complexity: 476

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCN(C(=O)C(C1)NC(CCC2=CC=CC=C2)C(=O)O)CC(=O)O

Technology Process of 2-(1-Carboxymethyl-2-oxo-azepan-3-ylamino)-4-phenyl-butyric acid

There total 10 articles about 2-(1-Carboxymethyl-2-oxo-azepan-3-ylamino)-4-phenyl-butyric 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:

3-Azidohexahydro-1H-azepin-2-on (33693-60-6) → (carboxymethyl)-3-<(1-carboxy-3-phenylpropyl)amino>perhydroazepin-2-one (81878-64-0,99707-57-0,99707-58-1,99781-11-0,99781-12-1,99781-13-2,99781-69-8)

Guidance literature:

Multi-step reaction with 5 steps

1: NaH / tetrahydrofuran / 1.5 h / Heating

2: H₂ / 10percent Pd/C

3: acetic acid, H₂ / 10percent Pd/C / ethanol / 2068.6 Torr / Ambient temperature

4: 2 h / Ambient temperature

5: 1 N NaOH / methanol / Ambient temperature

With sodium hydroxide; hydrogen; sodium hydride; acetic acid; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol;

DOI:10.1021/jm00152a014

Reference yield:

3-Azidohexahydro-1H-azepin-2-on (33693-60-6) → (carboxymethyl)-3-<(1-carboxy-3-phenylpropyl)amino>perhydroazepin-2-one (81878-64-0,99707-57-0,99707-58-1,99781-11-0,99781-12-1,99781-13-2,99781-69-8)

Guidance literature:

Multi-step reaction with 5 steps

1: NaH / tetrahydrofuran / 1.5 h / Heating

2: H₂ / 10percent Pd/C

3: acetic acid, H₂ / 10percent Pd/C / ethanol / 2068.6 Torr / Ambient temperature

4: 2 h / Ambient temperature

5: 1 N NaOH / methanol / Ambient temperature

With sodium hydroxide; hydrogen; sodium hydride; acetic acid; palladium on activated charcoal; In tetrahydrofuran; methanol; ethanol;

DOI:10.1021/jm00152a014

Reference yield:

1-<(tert-butoxycarbonyl)methyl>-3-aminoperhydroazepin-2-one (105433-98-5) → (carboxymethyl)-3-<(1-carboxy-3-phenylpropyl)amino>perhydroazepin-2-one (81878-64-0,99707-57-0,99707-58-1,99781-11-0,99781-12-1,99781-13-2,99781-69-8)

Guidance literature:

Multi-step reaction with 3 steps

1: acetic acid, H₂ / 10percent Pd/C / ethanol / 2068.6 Torr / Ambient temperature

2: 2 h / Ambient temperature

3: 1 N NaOH / methanol / Ambient temperature

With sodium hydroxide; hydrogen; acetic acid; palladium on activated charcoal; In methanol; ethanol;

DOI:10.1021/jm00152a014

upstream raw materials:

3-Azidohexahydro-1H-azepin-2-on

1-<(tert-butoxycarbonyl)methyl>-3-aminoperhydroazepin-2-one

1-<(tert-butoxycarbonyl)methyl>-3-azidoperhydroazepin-2-one

1-<(tert-butoxycarbonyl)methyl>-3-<<1-(ethoxycarbonyl)-3-phenylpropyl>amino>perhydroazepin-2-one