2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioic Acid

Base Information

• Chemical Name: 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioic Acid
• CAS No.: 408537-42-8
• Molecular Formula: C15H16N2O5
• Molecular Weight: 304.2979
• DSSTox Substance ID: DTXSID60393809
• Wikidata: Q82192773
• Mol file: 408537-42-8.mol

Synonyms:408537-42-8;2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioic Acid;alpha-Acetamino-alpha-carboxy-(3-indole)-butyric Acid;2-(2-(1H-Indol-3-yl)ethyl)-2-acetamidomalonic acid;|A-Acetamino-|A-carboxy-(3-indole)-butyric Acid;starbld0002959;?-Acetamino-?-carboxy-(3-indole)-butyric Acid;DTXSID60393809;HLAXNURKPQFWIA-UHFFFAOYSA-N;AKOS030240279;FT-0661039;alpha -Acetamino- alpha -carboxy-(3-indole)-butyric Acid

Chemical Property of 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioic Acid

Chemical Property:

• Vapor Pressure: 1.72E-18mmHg at 25°C
• Melting Point: 144-145°C
• Boiling Point: 663.2°C at 760 mmHg
• Flash Point: 354.9°C
• PSA: 122.98000
• Density: 1.432g/cm³
• LogP: 1.98490
• Storage Temp.: -20°C Freezer
• Solubility.: Methanol
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 304.10592162
• Heavy Atom Count: 22
• Complexity: 451

Purity/Quality:

98%min ^*data from raw suppliers

α-Acetamino-α-carboxy-(3-indole)-butyricAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CCC1=CNC2=CC=CC=C21)(C(=O)O)C(=O)O
• Uses: An intermediate in the preparation of D,L-Homotryptophan.

Technology Process of 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioic Acid

There total 3 articles about 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioic 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:

diethyl 2-(2-(1H-indol-3-yl)ethyl)-2-acetamidomalonate (351421-21-1) → acetylamino-(2-indol-3-yl-ethyl)-malonic acid (408537-42-8)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01185a094

Reference yield:

3-(2-bromoethyl)-1H-indole (3389-21-7) → acetylamino-(2-indol-3-yl-ethyl)-malonic acid (408537-42-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethylate; ethanol

2: aqueous NaOH

With sodium hydroxide; ethanol; sodium ethanolate;

DOI:10.1021/ja01185a094

Reference yield:

2-acetylaminomalonic acid diethyl ester (1068-90-2) → acetylamino-(2-indol-3-yl-ethyl)-malonic acid (408537-42-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethylate; ethanol

2: aqueous NaOH

With sodium hydroxide; ethanol; sodium ethanolate;

DOI:10.1021/ja01185a094

upstream raw materials:

diethyl 2-(2-(1H-indol-3-yl)ethyl)-2-acetamidomalonate

3-(2-bromoethyl)-1H-indole

2-acetylaminomalonic acid diethyl ester

Downstream raw materials:

2-acetamido-4-(1H-indol-3-yl)butanoic acid

2-amino-4-indol-3-yl-butyric acid

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