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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55242
CHEMBL55242
Compound Name
ChEMBL Synonyms 2-Amino-Butyric Acid
Max Phase 0
Trade Names
Molecular Formula C4H9NO2

Additional synonyms for CHEMBL55242 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(N)C(=O)O
Standard InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Standard InChI Key QWCKQJZIFLGMSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL55242

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
103.1 103.0633 -0.19 2 63.32 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.34 9.91 -.06 -2.57 0 7 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL55242. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QWCKQJZIFLGMSD-UHFFFAOYSA-N
Wikipedia Alpha-Aminobutyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55242



ACToR 1492-24-6 2835-81-6
BindingDB 92985
Brenda 5231 213163 33134 20329 105975 128319 47205 93249 92370 213166 29361
ChEBI 35621
ChemicalBook CB8364049 CB4382245
eMolecules 476617
EPA CompTox Dashboard DTXSID90862679
IBM Patent System F3DE34E36DAE86E10F376835A6FCD757 DAFDA7BC3B645D72B3931ACBAB2781C7
Mcule MCULE-2132009026
Metabolights MTBLC35621
MolPort MolPort-001-771-110
Nikkaji J60.734G
NMRShiftDB 10016959
PubChem 6657 517460
PubChem: Thomson Pharma 15218761
SureChEMBL SCHEMBL23958

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