structure of (S)-3-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid

(S)-3-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid

CAS No.: 1001180-04-6
M. Wt: 299.75000
M. Fa: C14H18ClNO4
InChI Key: RIGRQUWZTOVESX-LLVKDONJSA-N
Appearance: White Solid

Names and Identifiers of 1001180-04-6

CAS Number

1001180-04-6

IUPAC Name

(2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

InChI

InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-8-11(12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

InChIKey

RIGRQUWZTOVESX-LLVKDONJSA-N

Canonical SMILES

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

Isomeric SMILES

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

Physical and chemical properties of 1001180-04-6

Exact Mass

299.09200

LogP

3.42380

Molecular Formula

C14H18ClNO4

Molecular Weight

299.75000

PSA

75.63000

Storage condition

Sealed in dry,Room Temperature

Safety Information of 1001180-04-6

Pictograms

Signal Word

 Warning

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

Applications of 1001180-04-6

(S)-3-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid finds applications primarily in:

  • Pharmaceutical Development: It serves as a building block for synthesizing bioactive peptides and drugs.
  • Research: Its unique structure makes it a valuable compound in studies related to enzyme mechanisms and drug design.
  • Chemical Synthesis: It is utilized in various synthetic pathways to develop more complex organic molecules.

Interaction Studies of 1001180-04-6

Interaction studies involving (S)-3-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid focus on its binding affinity with biological targets:

  • Molecular Docking Studies: These studies can predict how the compound interacts with proteins or enzymes at the molecular level, revealing potential therapeutic targets.
  • In Vitro Assays: Biological assays can determine the efficacy of this compound against specific cell lines or microbial strains, providing insights into its pharmacological potential.

Such studies are essential for understanding how this compound can be utilized effectively in medicinal chemistry.

Biological Activity of 1001180-04-6

(S)-3-((tert-Butoxycarbonyl)amino)-2-(4-chlorophenyl)propanoic acid exhibits various biological activities attributed to its structural features:

  • Antimicrobial Properties: Some studies suggest that similar compounds have shown efficacy against bacterial strains, potentially due to the presence of the chlorophenyl moiety.
  • Antioxidant Activity: Compounds with similar structures have been reported to possess antioxidant properties, which may be relevant in preventing oxidative stress-related diseases.
  • Enzyme Inhibition: The compound may act as an inhibitor for specific enzymes involved in metabolic pathways, although detailed studies are necessary to elucidate these interactions.

Physical sample testing spectrum (NMR) of 1001180-04-6

Physical sample testing spectrum (NMR) of 1001180-04-6