4-acetamidobutanal (PAMDB120152)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120152
Identification
Name: 4-acetamidobutanal
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4-(acetylamino)butanal
  • 4-acetamidobutanal
  • 4-Acetamidobutanal
  • N-acetyl-4-aminobutanal
  • N4-Acetylaminobutanal
Chemical Formula: C6H11NO2
Average Molecular Weight: 129.158
Monoisotopic Molecular Weight: 129.07898
InChI Key: DDSLGZOYEPKPSJ-UHFFFAOYSA-N
InChI:InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)
CAS number: Not Available
IUPAC Name:N-(4-oxobutyl)acetamide
Traditional IUPAC Name: N4-acetylaminobutanal
SMILES:CC(NCCCC=O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Alpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Acetamide
  • Alpha-hydrogen aldehyde
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.266Not Available
Predicted Properties
PropertyValueSource
Water Solubility28.1 mg/mLALOGPS
logP-0.27ALOGPS
logP-0.96ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)14.67ChemAxon
pKa (Strongest Basic)-0.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.98 m3·mol-1ChemAxon
Polarizability13.88 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
4-acetamidobutanal + Water + NAD+ → 4-acetamidobutanoate + NADH + Hydrogen ion
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    METABOLIGHTSMTBLC7386
    HMDBHMDB04226
    CHEMSPIDER389692
    PUBCHEM440850
    CHEBI7386
    LIGAND-CPDC05936