structure of 3-(ACETYLAMINO)-3-(4-NITROPHENYL)PROPANOIC ACID

3-(ACETYLAMINO)-3-(4-NITROPHENYL)PROPANOIC ACID

CAS No.: 100061-23-2
M. Wt: 252.22300
M. Fa: C11H12N2O5
InChI Key: IGXJPNSMMOYCOC-UHFFFAOYSA-N

Names and Identifiers of 100061-23-2

CAS Number

100061-23-2

MDL Number

MFCD00508188

IUPAC Name

3-acetamido-3-(4-nitrophenyl)propanoic acid

InChI

InChI=1S/C11H12N2O5/c1-7(14)12-10(6-11(15)16)8-2-4-9(5-3-8)13(17)18/h2-5,10H,6H2,1H3,(H,12,14)(H,15,16)

InChIKey

IGXJPNSMMOYCOC-UHFFFAOYSA-N

Canonical SMILES

CC(=O)NC(CC(=O)O)C1=CC=C([N+](=O)[O-])C=C1

UNSPSC Code

12352100

Physical and chemical properties of 100061-23-2

Boiling Point

545.9ºC at 760 mmHg

Density

1.363g/cm3

Exact Mass

252.07500

Flash Point

283.9ºC

H Bond Acceptors

5

H Bond Donors

2

Index of Refraction

1.578

LogP

2.16080

Molecular Formula

C11H12N2O5

Molecular Weight

252.22300

PSA

112.22000

Storage condition

2-8°C

Vapour Pressure

9.47E-13mmHg at 25°C

Safety Information of 100061-23-2

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 100061-23-2

3-Acetamido-3-(4-nitrophenyl)propanoic acid finds applications across various fields:

  • Pharmaceuticals: Its potential as a drug candidate due to its biological activities makes it valuable in medicinal chemistry.
  • Chemical Research: Used as a reagent in organic synthesis to develop new compounds with desired properties.
  • Analytical Chemistry: Serves as a standard in analytical methods for detecting similar compounds due to its distinct spectral characteristics.

Interaction Studies of 100061-23-2

Interaction studies involving 3-acetamido-3-(4-nitrophenyl)propanoic acid focus on its binding affinity with various biological targets:

  • Protein Binding: Investigations into how this compound interacts with specific proteins can provide insights into its mechanism of action.
  • Receptor Studies: Understanding its interaction with cellular receptors could elucidate its therapeutic potential and side effects.

These studies are crucial for assessing the compound's viability as a pharmaceutical agent.

Biological Activity of 100061-23-2

3-Acetamido-3-(4-nitrophenyl)propanoic acid exhibits notable biological activities, primarily due to its structural components:

  • Antimicrobial Properties: Research indicates that derivatives of this compound may possess antimicrobial effects, making them candidates for pharmaceutical development.
  • Enzyme Inhibition: The compound has been studied for its potential to inhibit specific enzymes, which could be beneficial in treating various diseases.
  • Cellular Interaction: Preliminary studies suggest that it may interact with cellular pathways, influencing cell growth and apoptosis, although further research is necessary to elucidate these mechanisms fully.

Retrosynthesis analysis of 100061-23-2

  • Route#1

    Cas:40638-98-0
    Cas:100061-23-2