SCS-C003232

2-[[(Z)-3-methyldec-3-enoyl]amino]ethanesulfonic acid

Pathway: Fatty acids Superclass: Fatty amides Class: N-acyl amines

Chemical Structure

Structure of 2-[[(Z)-3-methyldec-3-enoyl]amino]ethanesulfonic acid

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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

Callyspongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Callyspongiidae Genus Callyspongia Species NA

Hainan Island

DOI: 10.3390/md13074556 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

291.4 Da

Threshold ≤ 500

ALogP

2.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H25NO4S

Molecular Weight:

291.4130 Da

SMILES:

CCCCCC/C=C(/C)CC(=O)NCCS(=O)(=O)O

InChIKey:

                        QONYXTLYMRLKRM-WQLSENKSSA-N
                        
                    

InChI:

InChI=1S/C13H25NO4S/c1-3-4-5-6-7-8-12(2)11-13(15)14-9-10-19(16,17)18/h8H,3-7,9-11H2,1-2H3,(H,14,15)(H,16,17,18)/b12-8-

Calculated Properties

ALogP:

2.297 lipophilicity

TPSA:

83.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003232

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty amides

NPClassifier Class:

N-acyl amines

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26547

Biological Activity Data

No bioactivity data available for this compound.

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