L-2,4-diaminobutanoate (PAMDB120496)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120496
Identification
Name: L-2,4-diaminobutanoate
Description:Conjugate acid of L-2,4-diaminobutyric acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • diaminobutyrate
  • 2,4-diamino-L-butyrate
  • L-2,4-diaminobutyrate
  • L-2,4-diaminobutyric acid
Chemical Formula: C4H11N2O2
Average Molecular Weight: 119.143
Monoisotopic Molecular Weight: 120.089874
InChI Key: OGNSCSPNOLGXSM-VKHMYHEASA-O
InChI:InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1
CAS number: 1758-80-1
IUPAC Name:(2S)-2,4-diazaniumylbutanoate
Traditional IUPAC Name: 2,4-diaminobutyric acid
SMILES:C(CC(C([O-])=O)[N+])[N+]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct Parent L-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Solid
Charge:1
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 Solubility270.0 mg/mLALOGPS
logP-3.7ALOGPS
logP-4ChemAxon
logS0.36ALOGPS
pKa (Strongest Acidic)2.55ChemAxon
pKa (Strongest Basic)10.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.56 m3·mol-1ChemAxon
Polarizability11.89 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
L-glutamate + L-Tyrosine + L-2,4-diaminobutanoate + L-Serine + L-arginine + N5-formyl-N5-hydroxy-L-ornithine + L-lysine + L-Threonine → Hydrogen ion + ferribactin + Water
L-2,4-diaminobutanoate + alpha-Ketoglutarate → L-Aspartate-semialdehyde + L-glutamate
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0udi-0910000000-c063d8231376ede53de2View in MoNA
GC-MSGC-MS Spectrum - GC-MS (5 TMS)splash10-0fe0-2910000000-db971ca13fbd6bdfb5f2View in MoNA
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-0fki-1930000000-f3933f38127537d9d178View in MoNA
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
HMDBHMDB06284
CHEMSPIDER5342124
CHEBI58761
PUBCHEM6971272
LIGAND-CPDC03283
CAS1758-80-1