SCS-C002577
3-ethyl-2,5-pyrazinedipropanoic acid
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Tetramate alkaloids | Peptide alkaloids
Class: Pyrazine and Piperazine alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Daldinia eschscholtzii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Hypoxylaceae
Genus
Daldinia
Species
Daldinia eschscholtzii
Haikou
DOI:
10.3390/md12115563
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
1.07
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H16N2O4
Molecular Weight:
252.2700 Da
SMILES:
CCc1nc(CCC(=O)O)cnc1CCC(=O)O
InChIKey:
NSWUBRQHHXZJMQ-UHFFFAOYSA-N
InChI:
InChI=1S/C12H16N2O4/c1-2-9-10(4-6-12(17)18)13-7-8(14-9)3-5-11(15)16/h7H,2-6H2,1H3,(H,15,16)(H,17,18)
Calculated Properties
ALogP:
1.073 lipophilicity
TPSA:
100.38 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002577
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Tetramate alkaloids
Peptide alkaloids
NPClassifier Class:
Pyrazine and Piperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.