SCS-C004955

3-hydroxybutan-2-yl 4-[2-hydroxypropanoyl(3-oxobutan-2-yl)amino]butanoate

Chemical Structure

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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

Trichoderma atroviride (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma atroviride

South China Sea

DOI: 10.1080/10286020903193102 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

317.4 Da

Threshold ≤ 500

ALogP

0.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H27NO6

Molecular Weight:

317.3820 Da

SMILES:

CC(=O)C(C)N(CCCC(=O)OC(C)C(C)O)C(=O)C(C)O

InChIKey:

                        YHEZIMLIWCAYPP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H27NO6/c1-9(10(2)17)16(15(21)12(4)19)8-6-7-14(20)22-13(5)11(3)18/h9,11-13,18-19H,6-8H2,1-5H3

Calculated Properties

ALogP:

0.266 lipophilicity

TPSA:

104.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004955

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD18846

Biological Activity Data

No bioactivity data available for this compound.

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