4-(2-Carboxyethyl)-4-[[(phenylmethoxy)carbonyl]amino]heptanedioic acid

Base Information

• Chemical Name: 4-(2-Carboxyethyl)-4-[[(phenylmethoxy)carbonyl]amino]heptanedioic acid
• CAS No.: 945744-14-9
• Molecular Formula: C₁₈H₂₃NO₈
• Molecular Weight: 381.383
• DSSTox Substance ID: DTXSID901153514
• Mol file: 945744-14-9.mol

Synonyms:4-(2-Carboxyethyl)-4-[[(phenylmethoxy)carbonyl]amino]heptanedioic acid;945744-14-9;SCHEMBL328476;DTXSID901153514;DB-166180

Chemical Property of 4-(2-Carboxyethyl)-4-[[(phenylmethoxy)carbonyl]amino]heptanedioic acid

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 381.14236669
• Heavy Atom Count: 27
• Complexity: 482

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O

Technology Process of 4-(2-Carboxyethyl)-4-[[(phenylmethoxy)carbonyl]amino]heptanedioic acid

There total 6 articles about 4-(2-Carboxyethyl)-4-[[(phenylmethoxy)carbonyl]amino]heptanedioic 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: 93.0%

di-tert-butyl 4-(((benzyloxy)carbonyl)amino)-4-(3-(tert-butoxy)-3-oxopropyl)heptanedioate → di-tert-butyl 4-benzyloxycarbonylamino-4-[2-(tert-butoxycarbonyl)ethyl]-heptanedioate (945744-14-9)

Guidance literature:

With formic acid; at 20 ℃; for 2h;

Reference yield: 92.0%

di-tert-butyl 4-benzyloxycarbonylamino-4-[2-(tert-butoxycarbonyl)ethyl]-heptanedioate → di-tert-butyl 4-benzyloxycarbonylamino-4-[2-(tert-butoxycarbonyl)ethyl]-heptanedioate (945744-14-9)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 4h;

Reference yield:

4-amino-4-(2-tert-butoxycarbonylethyl)heptanedioic acid di-tertbutyl ester (136586-99-7) → di-tert-butyl 4-benzyloxycarbonylamino-4-[2-(tert-butoxycarbonyl)ethyl]-heptanedioate (945744-14-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / NaHCO₃ / acetone; H₂O / 18 h / 20 °C

2: 92 percent / formic acid / 24 h / 20 °C

With formic acid; sodium hydrogencarbonate; In water; acetone;

DOI:10.1002/ejoc.200700179

upstream raw materials:

4-amino-4-(2-tert-butoxycarbonylethyl)heptanedioic acid di-tertbutyl ester

benzyl chloroformate

Downstream raw materials:

C₄₂H₅₀N₄O₁₁

C₃₄H₄₄N₄O₉