Identification Name 2-Amino-3-Ketobutyric Acid Accession Number DB03915 (EXPT00482) Type Small Molecule Groups Experimental Description Not Available Structure Synonyms Not Available External IDs Not Available Product Ingredients Not Available Approved Prescription Products Not Available Approved Generic Prescription Products Not Available Approved Over the Counter Products Not Available Unapproved/Other Products Not Available International Brands Not Available Brand mixtures Not Available Categories Not Available UNII Not Available CAS number Not Available Weight Average: 117.1033 Chemical Formula C4 H7 NO3 InChI Key SAUCHDKDCUROAO-VKHMYHEASA-N InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
IUPAC Name (2S)-2-amino-3-oxobutanoic acid
SMILES Pharmacology Indication Not Available Structured Indications Not Available Pharmacodynamics Not Available Mechanism of action Target Kind Pharmacological action Actions Organism UniProt ID 2-amino-3-ketobutyrate coenzyme A ligase Protein unknown Not Available Escherichia coli (strain K12) P0AB77 details
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Absorption Not Available Volume of distribution Not Available Protein binding Not Available Metabolism Not Available Route of elimination Not Available Half life Not Available Clearance Not Available Toxicity Not Available Affected organisms Not Available Pathways Pathway Category SMPDB ID 3-Phosphoglycerate dehydrogenase deficiency Disease SMP00721 Hyperglycinemia, non-ketotic Disease SMP00485 Non Ketotic Hyperglycinemia Disease SMP00223 Dimethylglycine Dehydrogenase Deficiency Disease SMP00484 Glycine and Serine Metabolism Metabolic SMP00004 Dihydropyrimidine Dehydrogenase Deficiency (DHPD) Disease SMP00179 Dimethylglycine Dehydrogenase Deficiency Disease SMP00242 Sarcosinemia Disease SMP00244
Pharmacogenomic Effects/ADRs Not Available Interactions Drug Interactions Not Available Food Interactions Not Available References Synthesis Reference Not Available General References Not Available External Links ATC Codes Not Available AHFS Codes Not Available PDB Entries FDA label Not Available MSDS Not Available Clinical Trials Clinical Trials Not Available Pharmacoeconomics Manufacturers Not Available Packagers Not Available Dosage forms Not Available Prices Not Available Patents Not Available Properties State Solid Experimental Properties Not Available Predicted Properties Predicted ADMET features Property Value Probability Human Intestinal Absorption + 0.9437 Blood Brain Barrier + 0.5727 Caco-2 permeable - 0.9077 P-glycoprotein substrate Non-substrate 0.7854 P-glycoprotein inhibitor I Non-inhibitor 0.9775 P-glycoprotein inhibitor II Non-inhibitor 0.9866 Renal organic cation transporter Non-inhibitor 0.9639 CYP450 2C9 substrate Non-substrate 0.8457 CYP450 2D6 substrate Non-substrate 0.8871 CYP450 3A4 substrate Non-substrate 0.8134 CYP450 1A2 substrate Non-inhibitor 0.9594 CYP450 2C9 inhibitor Non-inhibitor 0.9629 CYP450 2D6 inhibitor Non-inhibitor 0.9559 CYP450 2C19 inhibitor Non-inhibitor 0.9567 CYP450 3A4 inhibitor Non-inhibitor 0.9233 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9947 Ames test Non AMES toxic 0.9461 Carcinogenicity Non-carcinogens 0.6473 Biodegradation Ready biodegradable 0.83 Rat acute toxicity 1.4522 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9882 hERG inhibition (predictor II) Non-inhibitor 0.9859
ADMET data is predicted using
admetSAR , a free tool for evaluating chemical ADMET properties. (
23092397 )
Spectra Mass Spec (NIST) Not Available Spectra Taxonomy Description This 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 Class Organic compounds Class Organic acids and derivatives Sub Class Carboxylic acids and derivatives Direct Parent L-alpha-amino acids Alternative Parents Short-chain keto acids and derivatives / Beta-keto acids and derivatives / Beta-hydroxy ketones / 1,3-dicarbonyl compounds / Alpha-amino ketones / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 2 moreSubstituents L-alpha-amino acid / Beta-keto acid / Short-chain keto acid / Beta-hydroxy ketone / Keto acid / 1,3-dicarbonyl compound / Alpha-aminoketone / Amino acid / Ketone / Carboxylic acid / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organonitrogen compound / Organooxygen compound / Primary aliphatic amine / Primary amine / Hydrocarbon derivative / Organic oxide / Carbonyl group / Organopnictogen compound / Organic oxygen compound / Amine / Aliphatic acyclic compound show 13 moreMolecular Framework Aliphatic acyclic compounds External Descriptors non-proteinogenic L-alpha-amino acid, 2-amino-3-oxobutanoic acid (CHEBI:40673 ) / Oxo fatty acids (C03508 ) / Oxo fatty acids (LMFA01060172 ) 