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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL568737
CHEMBL568737
Compound Name 3-METHYLBUTANOIC ACID
ChEMBL Synonyms Isovaleric Acid | 3-Methylbutanoate | Sodium Isovalerate
Max Phase 0
Trade Names
Molecular Formula C5H10O2

Additional synonyms for CHEMBL568737 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(=O)O
Standard InChI InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Standard InChI Key GWYFCOCPABKNJV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL568737

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
102.1 102.0681 1.17 2 37.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.78 - 1.05 -1.54 0 7 0.57

Structural Alerts

There are no structural alerts for CHEMBL568737

Compound Cross References

ChemSpider ChemSpider:GWYFCOCPABKNJV-UHFFFAOYSA-N
PubChem SID: 144208802
Wikipedia 3-Methylbutanoic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL568737



ACToR 35915-22-1 503-74-2 92634-50-9
Brenda 98008 148286 57503 4021 13186 166562 124397
ChEBI 28484
DrugBank DB03750
eMolecules 480375
EPA CompTox Dashboard DTXSID5029182
FDA SRS 1BR7X184L5
Human Metabolome Database HMDB0000718
IBM Patent System 53217C311CE07B89DA8D8101C80333C1
KEGG Ligand C08262
LipidMaps LMFA01020181
Mcule MCULE-5805071360
Metabolights MTBLC28484
MolPort MolPort-000-871-620
Nikkaji J2.605K
NMRShiftDB 10018374
PDBe IVA
PubChem 10430
PubChem: Thomson Pharma 15264735
SureChEMBL SCHEMBL43436
ZINC ZINC000000388188

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