beta-Aspartylphenylalanine

Base Information

• Chemical Name: beta-Aspartylphenylalanine
• CAS No.: 13433-10-8
• Molecular Formula: C13H16N2O5
• Molecular Weight: 280.28
• Hs Code.: 2924299090
• European Community (EC) Number: 236-558-9
• UNII: P4RXI38L61
• DSSTox Substance ID: DTXSID601309342
• Nikkaji Number: J27.533F
• Wikidata: Q27286163
• Mol file: 13433-10-8.mol

Synonyms:H-Asp(Phe-OH)-OH;beta-Aspartylphenylalanine;13433-10-8;UNII-P4RXI38L61;P4RXI38L61;EINECS 236-558-9;N-L-beta-Aspartyl-3-phenyl-L-alanine;(2S)-2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid;H-Beta-Asp-Phe-OH;beta-aspartyl-phenylalanine;SCHEMBL6830447;DTXSID601309342;.BETA.-ASPARTYLPHENYLALANINE;MFCD00272752;L-.BETA.-ASPARTYL-L-PHENYLALANINE;L-PHENYLALANINE, L-.BETA.-ASPARTYL-;N-[(3S)-3-Carboxy-beta-alanyl]phenylalanine;L-PHENYLALANINE, N-L-.BETA.-ASPARTYL-;L-.BETA.-ASPARTYL-L-PHENYLALANINE, (+)-;Q27286163;ASPARAGINE, N-(.ALPHA.-CARBOXYPHENETHYL)-, L-;(S)-2-amino-4-((S)-1-carboxy-2-phenylethylamino)-4-oxobutanoic acid

Chemical Property of beta-Aspartylphenylalanine

Chemical Property:

• Boiling Point: 606.9 °C at 760 mmHg
• PKA: 2.42±0.10(Predicted)
• Flash Point: 320.8 °C
• PSA: 129.72000
• Density: 1.371 g/cm³
• LogP: 0.69170
• Storage Temp.: -15°C
• XLogP3: -2.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 280.10592162
• Heavy Atom Count: 20
• Complexity: 366

Purity/Quality:

99% ^*data from raw suppliers

H-β-Asp-Phe-OH ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CC(C(=O)O)N
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N

Technology Process of beta-Aspartylphenylalanine

There total 2 articles about beta-Aspartylphenylalanine 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:

N-Benzyloxycarbonyl-α-O-benzyl-Asp-β-(Phe-benzylester) (22839-67-4) → H-β-Asp-Phe-OH (13433-10-8)

Guidance literature:

With hydrogen; acetic acid; palladium;

DOI:10.1021/ja01038a046

Reference yield:

L-Phenylalanine benzyl ester (962-39-0) → H-β-Asp-Phe-OH (13433-10-8)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylformamide

2: H₂, AcOH / Pd

With hydrogen; acetic acid; palladium; In N,N-dimethyl-formamide;

DOI:10.1021/ja01038a046

upstream raw materials:

N-Benzyloxycarbonyl-α-O-benzyl-Asp-β-(Phe-benzylester)

L-Phenylalanine benzyl ester