ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL174357
CHEMBL174357
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H15NO3

Additional synonyms for CHEMBL174357 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C[C@@H](NC(=O)C)C(=O)O
Standard InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H ...
Download InChI
Standard InChI Key WXNXCEHXYPACJF-SSDOTTSWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL174357

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
173.2 173.1052 0.57 4 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.67 - -.27 -3.83 0 12 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL174357. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WXNXCEHXYPACJF-SSDOTTSWSA-N
PubChem SID: 26748562
Wikipedia Acetylleucine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL174357



Brenda 6560 16117
ChEBI 94479
eMolecules 533747
EPA CompTox Dashboard DTXSID50361310
FDA SRS 91WU82GA22
IBM Patent System 02884D24BFDD04CE240D2DF118A0C588
LINCS LSM-5235
Mcule MCULE-9509726558 MCULE-8998784853
MolPort MolPort-002-893-878
Nikkaji J21.921E
PubChem 1241420
PubChem: Thomson Pharma 14968117
SureChEMBL SCHEMBL714003
ZINC ZINC000003865059

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WXNXCEHXYPACJF-SSDOTTSWSA-N spacer
spacer