SCS-C007695

Ethyl N-acetyl-L-phenylalaninate

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

Structure of Ethyl N-acetyl-L-phenylalaninate

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Fusarium oxysporum F0888 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species Fusarium oxysporum

South China Sea · 670 m · 114.1896° E, 20.0859° N

DOI: 10.1002/cbdv.202400118 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

235.3 Da

Threshold ≤ 500

ALogP

1.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H17NO3

Molecular Weight:

235.2830 Da

SMILES:

CCOC(=O)[C@H](Cc1ccccc1)NC(C)=O

InChIKey:

                        YIVZYFDBEPMPNL-LBPRGKRZSA-N
                        
                    

InChI:

InChI=1S/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)/t12-/m0/s1

Calculated Properties

ALogP:

1.297 lipophilicity

TPSA:

55.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007695

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	MIC	Staphylococcus aureus, Staphylococcus epidermidis, Escherichia coli, Pseudomonas aeruginosa, Vibrio harveyi, Vibrio alginolyticus, Vibrio parahaemolyticus, Candida albicans	> 100.0 μg/mL	10.1002/cbdv.202400118 Chemistry & Biodiversity
Anti-inflammatory	—	RAW 264.7 macrophage cells	Anti–inflammatory activities of compounds 1–12 were tested. Unfortunately, all of isolated compounds were inactive.	10.1002/cbdv.202400118 Chemistry & Biodiversity

Back to Compounds