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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:57 -0600
Update Date	2015-09-08 17:48:57 -0600
Secondary Accession Numbers	ECMDB24071
Identification
Name:	2-Keto-glutaramic acid
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa5a3bf24> Close
Synonyms:	2-keto-Glutaramate
Chemical Formula:	C5H7NO4
Weight:	Average: 145.1134 Monoisotopic: 145.037507717
InChI Key:	COJBGNAUUSNXHX-UHFFFAOYSA-N
InChI:	InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)
CAS number:	Not Available
IUPAC Name:	4-carbamoyl-2-oxobutanoic acid
Traditional IUPAC Name:	2-keto-glutaramate
SMILES:	NC(=O)CCC(=O)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Keto acids and derivatives
Sub Class	Short-chain keto acids and derivatives
Direct Parent	Short-chain keto acids and derivatives
Alternative Parents	Fatty amides Alpha-keto acids and derivatives Alpha-hydroxy ketones Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Short-chain keto acid Alpha-keto acid Fatty acyl Fatty amide Alpha-hydroxy ketone Carboxamide group Primary carboxylic acid amide Ketone Carboxylic acid derivative Carboxylic acid Monocarboxylic acid or derivatives Organic nitrogen compound Organonitrogen compound Organooxygen compound Hydrocarbon derivative Organic oxide Organopnictogen compound Carbonyl group Organic oxygen compound Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	2-oxo monocarboxylic acid (CHEBI:30882 )
Physical Properties
State:	Not Available
Charge:	-1
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 26.7 g/L ALOGPS logP -1.4 ALOGPS logP -0.92 ChemAxon logS -0.74 ALOGPS pKa (Strongest Acidic) 2.97 ChemAxon pKa (Strongest Basic) -1.9 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 97.46 Ų ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 30.71 m³·mol⁻¹ ChemAxon Polarizability 12.56 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:
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 (Non-derivatized) - 70eV, Positive splash10-0f6x-9300000000-364f00f83f2890864bf3 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-0uk9-9600000000-f15721df49885ecdf65e View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-004i-1900000000-2eb098e06d8301b0bce6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-06w9-6900000000-d802d6bf63187e0b9714 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0ab9-9000000000-0aaaa6f3f4d3183b6b21 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-2900000000-c4ab5bdf984680f19900 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0f96-9800000000-6a2a8c2f9da457c041c2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-76ca31bd526f5a4086c8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udl-5900000000-bfedace6bca6e0663444 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-9100000000-0a497925699a66249231 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-90726b17dc36e29c5299 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0fbc-6900000000-a420c6f7f5db4cb58165 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0ac3-9100000000-e9bdcc615e9a7032177c View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0k97-9000000000-02445ea4ef20f8ea72fb 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 30882 HMDB ID HMDB0001552 Pubchem Compound ID 48 Kegg ID C00940 ChemSpider ID 47 Wikipedia ID Not Available BioCyc ID Not Available