Record Information
Version1.0
Creation date2011-09-21 01:54:16 UTC
Update date2015-07-21 06:59:41 UTC
Primary IDFDB029341
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namebeta-Guanidinopropionic acid
DescriptionBeta-Guanidinopropionic acid, also known as guanidinopropionate or N-[amino(imino)methyl]-b-alanine, belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Based on a literature review a significant number of articles have been published on Beta-Guanidinopropionic acid.
CAS Number353-09-3
Structure
Thumb
Synonyms
SynonymSource
3-GuanidinopropanoateChEBI
beta-GPAChEBI
N-[Amino(imino)methyl]-beta-alanineChEBI
Guanidinopropionic acidKegg
3-Guanidinopropanoic acidGenerator
b-GPAGenerator
Β-gpaGenerator
N-[Amino(imino)methyl]-b-alanineGenerator
N-[Amino(imino)methyl]-β-alanineGenerator
GuanidinopropionateGenerator
b-GuanidinopropionateGenerator
b-Guanidinopropionic acidGenerator
beta-GuanidinopropionateGenerator
Β-guanidinopropionateGenerator
Β-guanidinopropionic acidGenerator
3-Guanidinopropionic acidHMDB
beta-GuanadinopropionateHMDB
beta-Guanidinopropionic acid.HMDB
beta-Guanidine propionic acidMeSH, HMDB
Guanidine propionateMeSH, HMDB
beta-Guanidinopropionic acidChEBI
Amidino beta-alanineMeSH
N-[amino(Imino)methyl]-b-alanineGenerator
N-[amino(Imino)methyl]-beta-alanineChEBI
N-[amino(Imino)methyl]-β-alanineGenerator
β-gpaGenerator
β-guanidinopropionateGenerator
β-guanidinopropionic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility3.39 g/LALOGPS
logP-1.7ALOGPS
logP-2.9ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.98ChemAxon
pKa (Strongest Basic)12.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.42 m³·mol⁻¹ChemAxon
Polarizability12.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H9N3O2
IUPAC name3-carbamimidamidopropanoic acid
InChI IdentifierInChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
InChI KeyKMXXSJLYVJEBHI-UHFFFAOYSA-N
Isomeric SMILESNC(=N)NCCC(O)=O
Average Molecular Weight131.1332
Monoisotopic Molecular Weight131.069476547
Classification
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSbeta-Guanidinopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-9100000000-351fe5459bc2aa982f1dSpectrum
Predicted GC-MSbeta-Guanidinopropionic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9700000000-8fa57b59d32757572966Spectrum
Predicted GC-MSbeta-Guanidinopropionic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-000i-9000000000-4458e96907418a84d54b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0900000000-555c4102f4a65d8aed9b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9400000000-202f65d00956e051d5b02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-2ba68363493ccaf36ede2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-05fr-9000000000-245d3980a77046e1db8d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-052f-9000000000-4659c75c5d7116058d412017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0089-6900000000-23e0505168600ceb154d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03k9-9000000000-04ea2687312454f3f43b2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-d05e3c3a923d5ffaf3982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-9200000000-6b780b0080ec3851a2a12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fu-9000000000-585f46f520a38f066ad02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9600000000-e7ba0696feae67ecd2c12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059l-9000000000-1ad5c9a7f49f2b5eab632017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-28676e3aacf9b4d8ea552017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-d58857401b43d8ccc8b52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-9000000000-5900927063e733df75f22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1c8520c5f7efb1187e432021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02tc-7900000000-23251cef83c81d03c9262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-9b84fcc1808b7ece83702021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-dd976c4f7e1faaec59fd2021-09-24View Spectrum
NMRNot Available
ChemSpider ID61020
ChEMBL IDCHEMBL20489
KEGG Compound IDC03065
Pubchem Compound ID67701
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13222
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference