structure of (2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid

(2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid

CAS No.: 1001179-33-4
M. Wt: 341.83000
M. Fa: C17H24ClNO4
InChI Key: GQWRBNJRKSPGTF-CQSZACIVSA-N
Appearance: White Solid

Names and Identifiers of 1001179-33-4

CAS Number

1001179-33-4

MDL Number

MFCD29048717

IUPAC Name

(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoic acid

InChI

InChI=1S/C17H24ClNO4/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12/h6-9,11,14H,10H2,1-5H3,(H,20,21)/t14-/m1/s1

InChIKey

GQWRBNJRKSPGTF-CQSZACIVSA-N

Canonical SMILES

CC(C)N(CC(C1=CC=C(C=C1)Cl)C(=O)O)C(=O)OC(C)(C)C

Isomeric SMILES

CC(C)N(C[C@H](C1=CC=C(C=C1)Cl)C(=O)O)C(=O)OC(C)(C)C

UNSPSC Code

12352100

Physical and chemical properties of 1001179-33-4

Acidity coefficient

3.86±0.10(Predicted)

Boiling Point

453.2±40.0 °C(Predicted)

Density

1.181±0.06 g/cm3(Predicted)

Exact Mass

341.13900

H Bond Acceptors

3

H Bond Donors

1

LogP

4.15370

Molecular Formula

C17H24ClNO4

Molecular Weight

341.83000

PSA

66.84000

Safety Information of 1001179-33-4

Pictograms

Signal Word

 Warning

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

Applications of 1001179-33-4

The applications of (2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid span various fields:

  • Pharmaceutical Development: Its potential as a drug candidate for treating diseases such as cancer or metabolic disorders due to its biological activity.
  • Biochemical Research: Used as a building block in peptide synthesis for studying protein interactions and functions.
  • Agricultural Chemistry: Investigated for potential use as a biopesticide or growth regulator due to its antimicrobial properties.

Interaction Studies of 1001179-33-4

Interaction studies focus on understanding how this compound interacts with biological macromolecules:

  • Protein Binding Studies: Evaluating how well it binds to target proteins can provide insights into its mechanism of action.
  • Enzyme Inhibition Assays: Assessing its ability to inhibit specific enzymes involved in metabolic pathways can reveal therapeutic potential.
  • Molecular Docking Studies: Computational approaches can predict binding affinities and orientations when interacting with receptors or enzymes.

These studies are crucial for optimizing drug design and understanding pharmacodynamics.

Biological Activity of 1001179-33-4

The biological activity of (2S)-3-[tert-butoxycarbonyl(isopropyl)amino]-2-(4-chlorophenyl)propanoic acid primarily stems from its structural components. Compounds with similar structures often exhibit:

  • Antioxidant Properties: Many amino acid derivatives have been shown to scavenge free radicals and reduce oxidative stress in biological systems.
  • Anticancer Activity: Some studies indicate that similar compounds can inhibit cancer cell proliferation by inducing apoptosis or disrupting metabolic pathways.
  • Antimicrobial Effects: Variants of this compound may demonstrate activity against various pathogens through mechanisms that disrupt cellular integrity or function.