Metabolite β-ureidopropionic acid (FUPA)

Name
β-ureidopropionic acid (FUPA)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 168.124
Monoisotopic: 168.054634941
Chemical Formula
C4H9FN2O4
InChI Key
WCDDVBMZJCXFKP-UHFFFAOYSA-N
InChI
InChI=1S/C4H7FN2O3.H2O/c5-2(3(8)9)1-7-4(6)10;/h2H,1H2,(H,8,9)(H3,6,7,10);1H2
IUPAC Name
3-(carbamoylamino)-2-fluoropropanoic acid hydrate
SMILES
O.NC(=O)NCC(F)C(O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility29.9 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.2Chemaxon
logS-0.7ALOGPS
pKa (Strongest Acidic)3.52Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.42 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity28.47 m3·mol-1Chemaxon
Polarizability12.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon