SCS-C001214

5-acetamido-6-(4-hydroxyphenyl)-4-oxohexanoate

Pathway: Amino acids and Peptides

Chemical Structure

Structure of 5-acetamido-6-(4-hydroxyphenyl)-4-oxohexanoate

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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

Nigrospora sp. (zoanthid-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Nigrospora Species NA

Shankou

DOI: 10.1080/10286020.2012.691094 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

295.3 Da

Threshold ≤ 500

ALogP

0.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H17NO6

Molecular Weight:

295.2910 Da

SMILES:

COC(=O)CC[C@@H](Cc1ccc(O)cc1)NC(=O)C(=O)O

InChIKey:

                        PKHGAUNVTJGLRJ-JTQLQIEISA-N
                        
                    

InChI:

InChI=1S/C14H17NO6/c1-21-12(17)7-4-10(15-13(18)14(19)20)8-9-2-5-11(16)6-3-9/h2-3,5-6,10,16H,4,7-8H2,1H3,(H,15,18)(H,19,20)/t10-/m0/s1

Calculated Properties

ALogP:

0.457 lipophilicity

TPSA:

112.93 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001214

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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