L-Beta-threo-benzyl-aspartate

Base Information

• Chemical Name: L-Beta-threo-benzyl-aspartate
• CAS No.: 871123-98-7
• Molecular Formula: C₁₁H₁₃NO₄
• Molecular Weight: 223.229
• ChEMBL ID: CHEMBL458273
• DSSTox Substance ID: DTXSID501017554
• Wikidata: Q27079166
• Mol file: 871123-98-7.mol

Synonyms:L-beta-BA cpd;L-beta-threo-benzyl-aspartate

Chemical Property of L-Beta-threo-benzyl-aspartate

Chemical Property:

• PSA: 100.62000
• LogP: 1.04210
• Storage Temp.: 2-8°C
• XLogP3: -2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 261

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of L-Beta-threo-benzyl-aspartate

There total 5 articles about L-Beta-threo-benzyl-aspartate 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:

2-Amino-3-benzyl-succinic acid (99477-50-6,871123-98-7) → D-homophenylalanine (943-73-7) + C11H13NO4 (871123-98-7)

Guidance literature:

With pyridoxal 5'-phosphate; Pseudomonas dacunhae L-aspartateb β-decarboxylase R37A/T382G; In aq. buffer; at 30 ℃; pH=6; Reagent/catalyst; Enzymatic reaction;

DOI:10.1039/d0cc05871h

Reference yield:

dimethyl N-tritylamino-β-benzylaspartate (885357-46-0) → (2S,3R)-β-benzylaspartic acid (871123-98-7) + L-threo-β-benzylaspartic acid (871123-98-7)

Guidance literature:

With hydrogenchloride; for 3h; Heating;

DOI:10.1016/j.bmc.2008.07.001

Reference yield:

dimethyl N-tritylamino-β-benzylaspartate (885357-46-0) → (2S,3R)-β-benzylaspartic acid (871123-98-7) + L-threo-β-benzylaspartic acid (871123-98-7)

Guidance literature:

With hydrogenchloride; for 3h; Heating;

DOI:10.1016/j.bmc.2008.07.001

upstream raw materials:

dimethyl N-tritylamino-β-benzylaspartate

2-Amino-3-benzyl-succinic acid