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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 -2.64 2 63.31 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 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 0.4

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 33134 20329 105975 128319 47205 92370 93249 29361
ChEBI 35621
eMolecules 476617
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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