2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate
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Identification
- Generic Name
- 2-Ammoniobut-3-Enoate, 2-Amino-3-Butenoate
- DrugBank Accession Number
- DB01804
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 101.1039
Monoisotopic: 101.047678473 - Chemical Formula
- C4H7NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U1-aminocyclopropane-1-carboxylate deaminase Not Available Pseudomonas sp. (strain ACP) - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- D-alpha-amino acids
- Alternative Parents
- Unsaturated fatty acids / Carboxylic acid salts / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic zwitterions / Organic salts / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / D-alpha-amino acid / Fatty acid / Fatty acyl / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RQVLGLPAZTUBKX-GSVOUGTGSA-N
- InChI
- InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1
- IUPAC Name
- (2R)-2-azaniumylbut-3-enoate
- SMILES
- [NH3+][C@H](C=C)C([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287579
- PubChem Substance
- 46506918
- ChemSpider
- 4449915
- ZINC
- ZINC000002516281
- PDBe Ligand
- A3B
- PDB Entries
- 1tzj / 3sh3
Clinical Trials
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
Property Value Source Water Solubility 7.71 mg/mL ALOGPS logP -1.7 ALOGPS logP -2.5 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 2.42 Chemaxon pKa (Strongest Basic) 8.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.77 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 47.04 m3·mol-1 Chemaxon Polarizability 9.57 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9101 Blood Brain Barrier + 0.9384 Caco-2 permeable + 0.6337 P-glycoprotein substrate Non-substrate 0.907 P-glycoprotein inhibitor I Non-inhibitor 0.9706 P-glycoprotein inhibitor II Non-inhibitor 0.9822 Renal organic cation transporter Non-inhibitor 0.9411 CYP450 2C9 substrate Non-substrate 0.8267 CYP450 2D6 substrate Non-substrate 0.883 CYP450 3A4 substrate Non-substrate 0.7809 CYP450 1A2 substrate Non-inhibitor 0.8657 CYP450 2C9 inhibitor Non-inhibitor 0.9261 CYP450 2D6 inhibitor Non-inhibitor 0.9123 CYP450 2C19 inhibitor Non-inhibitor 0.8985 CYP450 3A4 inhibitor Non-inhibitor 0.9558 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9641 Ames test Non AMES toxic 0.9298 Carcinogenicity Non-carcinogens 0.5892 Biodegradation Ready biodegradable 0.9219 Rat acute toxicity 2.3047 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9653 hERG inhibition (predictor II) Non-inhibitor 0.9917
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9000000000-60f74eae2ee4808e697a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-431f193046ed22c6acea Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-b1356f62b156e2ff22e7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-9000000000-7e475341edd49da8bf51 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-9800000000-be16cfbb30a5c433eeca Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-7241cd4aec9d81e580b8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-0f0f2a0ce221a0921689 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 115.0669809 predictedDarkChem Lite v0.1.0 [M-H]- 118.33725 predictedDeepCCS 1.0 (2019) [M+H]+ 116.3838809 predictedDarkChem Lite v0.1.0 [M+H]+ 121.67736 predictedDeepCCS 1.0 (2019) [M+Na]+ 115.1451809 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.24617 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas sp. (strain ACP)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source.
- Gene Name
- acdS
- Uniprot ID
- Q00740
- Uniprot Name
- 1-aminocyclopropane-1-carboxylate deaminase
- Molecular Weight
- 36671.515 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52