3-Amino-3-Oxopropanoic Acid
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Identification
- Generic Name
- 3-Amino-3-Oxopropanoic Acid
- DrugBank Accession Number
- DB02649
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 103.0767
Monoisotopic: 103.026943031 - Chemical Formula
- C3H5NO3
- Synonyms
- Not Available
- External IDs
- J135.769G
- NSC-1812
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMalonamidase E2 Not Available Bradyrhizobium japonicum - 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 carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acids
- Direct Parent
- Carboxylic acids
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboximidic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- beta-alanine derivative (CHEBI:43991)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 30H7L7X07N
- CAS number
- 2345-56-4
- InChI Key
- CGJMROBVSBIBKP-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)
- IUPAC Name
- 2-carbamoylacetic acid
- SMILES
- NC(=O)CC(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o9o
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 229.0 mg/mL ALOGPS logP -1.6 ALOGPS logP -1.1 Chemaxon logS 0.35 ALOGPS pKa (Strongest Acidic) 3.66 Chemaxon pKa (Strongest Basic) -5.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 20.81 m3·mol-1 Chemaxon Polarizability 8.56 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 + 0.7321 Blood Brain Barrier + 0.9717 Caco-2 permeable - 0.7068 P-glycoprotein substrate Non-substrate 0.8626 P-glycoprotein inhibitor I Non-inhibitor 0.9726 P-glycoprotein inhibitor II Non-inhibitor 0.9901 Renal organic cation transporter Non-inhibitor 0.9608 CYP450 2C9 substrate Non-substrate 0.8581 CYP450 2D6 substrate Non-substrate 0.8393 CYP450 3A4 substrate Non-substrate 0.767 CYP450 1A2 substrate Non-inhibitor 0.9513 CYP450 2C9 inhibitor Non-inhibitor 0.9731 CYP450 2D6 inhibitor Non-inhibitor 0.9553 CYP450 2C19 inhibitor Non-inhibitor 0.9745 CYP450 3A4 inhibitor Non-inhibitor 0.9748 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9936 Ames test Non AMES toxic 0.9062 Carcinogenicity Non-carcinogens 0.735 Biodegradation Ready biodegradable 0.8811 Rat acute toxicity 1.0272 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9957 hERG inhibition (predictor II) Non-inhibitor 0.9837
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-9100000000-92e57f1b0778a5e37019 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-934d1ae510c8c5602ce2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-8900000000-ee435c6a8156c9852824 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-9e4c29ab8d4f81ec17c0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-8e131be85957017cb831 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-809e24c1347ccd8b0245 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-f3c82a25e4f6a9ba4475 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]- 113.9307628 predictedDarkChem Lite v0.1.0 [M-H]- 126.32185 predictedDeepCCS 1.0 (2019) [M+H]+ 114.6492628 predictedDarkChem Lite v0.1.0 [M+H]+ 129.08328 predictedDeepCCS 1.0 (2019) [M+Na]+ 114.0409628 predictedDarkChem Lite v0.1.0 [M+Na]+ 137.50903 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMalonamidase E2
- Kind
- Protein
- Organism
- Bradyrhizobium japonicum
- Pharmacological action
- Unknown
- General Function
- Carbon-nitrogen ligase activity, with glutamine as amido-n-donor
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q9ZIV5
- Uniprot Name
- Malonamidase E2
- Molecular Weight
- 43681.365 Da
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44