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Record Information
Version	2.0
Creation Date	2015-07-03 14:17:16 -0600
Update Date	2015-09-14 16:46:26 -0600
Secondary Accession Numbers	ECMDB23947
Identification
Name:	2,3-Diaminopropanoate
Description	In E.coli, 2,3-Diaminopropanoate is a substrate for the enzyme 2,3-diaminopropionate ammonia-lyase which catalyzes the reaction 2,3-diaminopropanoate + H+ + H2O → 2 ammonium + pyruvate + H+ (BioCyc compound class: 23-Diaminopropanoate).
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa944024c> Close
Synonyms:	2,3-Diaminopropanoic acid 2,3-Diaminopropionate 2,3-Diaminopropionic acid
Chemical Formula:	C3H8N2O2
Weight:	Average: 104.109 Monoisotopic: 104.058577506
InChI Key:	PECYZEOJVXMISF-UHFFFAOYSA-N
InChI:	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
CAS number:	Not Available
IUPAC Name:	2,3-diaminopropanoic acid
Traditional IUPAC Name:	2,3-diaminopropionic acid
SMILES:	NCC(N)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	Alpha amino acids
Alternative Parents	Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Substituents	Alpha-amino acid Amino acid Carboxylic acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Hydrocarbon derivative Primary amine Organooxygen compound Organonitrogen compound Organopnictogen compound Primary aliphatic amine Organic oxygen compound Carbonyl group Amine Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	non-proteinogenic alpha-amino acid (CHEBI:18383 ) beta-amino acid (CHEBI:18383 ) diamino acid (CHEBI:18383 ) alanine derivative (CHEBI:18383 ) a small molecule (L-23-DIAMINOPROPANOATE )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 352 g/L ALOGPS logP -3.9 ALOGPS logP -4 ChemAxon logS 0.53 ALOGPS pKa (Strongest Acidic) 2.1 ChemAxon pKa (Strongest Basic) 9.57 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 89.34 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 23.7 m³·mol⁻¹ ChemAxon Polarizability 9.88 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	2,3-Diaminopropanoate + Water <> Pyruvic acid +2 Ammonia
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4r-9300000000-9de35a1e996fdedc09d0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4l-9000000000-5bcb0ffb61db3c6fa518 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-d87f3b5ff4f1f2418242 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-4900000000-88dc3eb98ec50a22c8a0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0udr-9600000000-dbb41b546b616878cf98 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0abl-9000000000-6565d5b25e152c16686a View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 18383 HMDB ID Not Available Pubchem Compound ID Not Available Kegg ID C06393 ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available