ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL20489
CHEMBL20489
Compound Name
ChEMBL Synonyms 3-Guanidino-Propionic Acid | Beta-Guanidinopropionic Acid
Max Phase 0
Trade Names
Molecular Formula C4H9N3O2

Additional synonyms for CHEMBL20489 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCCC(=O)O
Standard InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7 ...
Download InChI
Standard InChI Key KMXXSJLYVJEBHI-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL20489

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
131.1 131.0695 -1.05 4 99.2 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 4 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.22 13.36 -1.47 -3.97 0 9 0.29

Structural Alerts

There are 5 structural alerts for CHEMBL20489. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMXXSJLYVJEBHI-UHFFFAOYSA-N
Wikipedia Guanidinopropionic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL20489



ACToR 353-09-3
BindingDB 50021610
ChEBI 57593 15968
eMolecules 515662
EPA CompTox Dashboard DTXSID40188795
FDA SRS UL1984YRKA
Guide to Pharmacology 4707
Human Metabolome Database HMDB13222
IBM Patent System 0E0A2717513B301A1C2AC3488ACEC32F
KEGG Ligand C03065
MolPort MolPort-001-792-360
Nikkaji J193.824J
PubChem 25200496 67701
PubChem: Thomson Pharma 15119947
SureChEMBL SCHEMBL33761
ZINC ZINC00901626

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