3-Methyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoic acid

Base Information

• Chemical Name: 3-Methyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoic acid
• CAS No.: 61058-48-8
• Molecular Formula: C16H22N2O5
• Molecular Weight: 322.36
• Hs Code.: 2924299090
• NSC Number: 164081
• DSSTox Substance ID: DTXSID90304064
• Mol file: 61058-48-8.mol

Synonyms:3-methyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoic acid;61058-48-8;Z-beta-Ala-Val;NSC164081;ST51014950;DTXSID90304064;TERT-BUTYLPHENYLPHOSPHINEBORANE;AKOS024374917;NSC-164081;Z2050534593

Chemical Property of 3-Methyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoic acid

Chemical Property:

• Vapor Pressure: 8.29E-15mmHg at 25°C
• Refractive Index: 1.534
• Boiling Point: 590.9 °C at 760 mmHg
• PKA: 3.55±0.10(Predicted)
• Flash Point: 311.2 °C
• PSA: 104.73000
• Density: 1.203g/cm³
• LogP: 2.31010
• Storage Temp.: −20°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 322.15287181
• Heavy Atom Count: 23
• Complexity: 405

Purity/Quality:

99% ^*data from raw suppliers

Z-β-ALA-VAL-OH ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)O)NC(=O)CCNC(=O)OCC1=CC=CC=C1

Technology Process of 3-Methyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoic acid

There total 3 articles about 3-Methyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]butanoic 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-(benzyloxycarbonylamino)propanoic acid (2304-94-1) → Cbz-β-Ala-L-Val-OH (61058-48-8)

Guidance literature:

Multi-step reaction with 2 steps

1: DCC / CH₂Cl₂

2: (hydrolysis)

With dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1021/ja00440a044

Reference yield:

L-valine benzyl ester (21760-98-5) → Cbz-β-Ala-L-Val-OH (61058-48-8)

Guidance literature:

Multi-step reaction with 2 steps

1: DCC / CH₂Cl₂

2: (hydrolysis)

With dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1021/ja00440a044

Reference yield:

N-Carbobenzoxy-β-alanyl-L-valinbenzylester (61058-46-6) → Cbz-β-Ala-L-Val-OH (61058-48-8)

Guidance literature:

(hydrolysis);

DOI:10.1021/ja00440a044

upstream raw materials:

N-Carbobenzoxy-β-alanyl-L-valinbenzylester

3-(benzyloxycarbonylamino)propanoic acid

L-valine benzyl ester

Downstream raw materials:

β-Alanyl-L-valin

N-Benzyloxycarbonyl-6-amino-4-oxohexansaeure-ethylester

3-[2-(2-Benzyloxycarbonylamino-ethyl)-4-isopropyl-5-oxo-2,5-dihydro-oxazol-2-yl]-propionic acid ethyl ester

1-Benzyloxycarbonyl-2-isopropyl-1,2,5,6-tetrahydro-4-pyrimidinpropionsaeure-ethylester

Refernces