4-imidazolone-5-propanoate (PAMDB110158)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110158
Identification
Name: 4-imidazolone-5-propanoate
Description:Conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-imidazolone-5-propionate
  • 4-imidazolone-5-propionic acid
  • 4,5-dihydro-4-oxo-5-imidazolepropanoate
  • imidazolone propionic acid
  • imidazolonepropanoate
  • imidazolone propionate
  • (S)-3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoate
  • 3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoate
  • 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide
Chemical Formula: C6H7N2O3
Average Molecular Weight: 155.13
Monoisotopic Molecular Weight: 156.0534921335
InChI Key: HEXMLHKQVUFYME-UHFFFAOYSA-M
InChI: InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1
CAS number: 17340-16-8
IUPAC Name:3-(4-oxo-4,5-dihydro-1H-imidazol-5-id-5-yl)propanoate
Traditional IUPAC Name: 3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid
SMILES:C(C1(C(=O)N=CN1))CC(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organoheterocyclic compounds
Sub ClassAzoles
Direct Parent Imidazolyl carboxylic acids and derivatives
Alternative Parents
Substituents
  • Imidazolyl carboxylic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:-2
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.4 mg/mLALOGPS
logP-1.1ALOGPS
logP-2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)4.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.22 m3·mol-1ChemAxon
Polarizability14.27 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References:
  • Niederwieser A, Matasovic A, Steinmann B, Baerlocher K, Kempken B: Hydantoin-5-propionic aciduria in folic acid nondependent formiminoglutamic aciduria observed in two siblings. Pediatr Res. 1976 Apr;10(4):215-9. [1272625 ]
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CAS17340-16-8
ChEBI57255
HMDBHMDB01014
KEGGC03680
MetaboLightsMTBLC57255
PubChem25243959