3-Amino-3-Oxopropanoic Acid

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
3-Amino-3-Oxopropanoic Acid
Accession Number
DB02649  (EXPT02184)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
J135.769G / NSC-1812
Categories
Not Available
UNII
30H7L7X07N
CAS number
2345-56-4
Weight
Average: 103.0767
Monoisotopic: 103.026943031
Chemical Formula
C3H5NO3
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMalonamidase E2Not AvailableBradyrhizobium 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C04131
PubChem Compound
75367
PubChem Substance
46507331
ChemSpider
67903
ChEBI
43991
HET
MLM
PDB Entries
1o9o

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
PropertyValueSource
Water Solubility229.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.1ChemAxon
logS0.35ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.81 m3·mol-1ChemAxon
Polarizability8.56 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7321
Blood Brain Barrier+0.9717
Caco-2 permeable-0.7068
P-glycoprotein substrateNon-substrate0.8626
P-glycoprotein inhibitor INon-inhibitor0.9726
P-glycoprotein inhibitor IINon-inhibitor0.9901
Renal organic cation transporterNon-inhibitor0.9608
CYP450 2C9 substrateNon-substrate0.8581
CYP450 2D6 substrateNon-substrate0.8393
CYP450 3A4 substrateNon-substrate0.767
CYP450 1A2 substrateNon-inhibitor0.9513
CYP450 2C9 inhibitorNon-inhibitor0.9731
CYP450 2D6 inhibitorNon-inhibitor0.9553
CYP450 2C19 inhibitorNon-inhibitor0.9745
CYP450 3A4 inhibitorNon-inhibitor0.9748
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9936
Ames testNon AMES toxic0.9062
CarcinogenicityNon-carcinogens0.735
BiodegradationReady biodegradable0.8811
Rat acute toxicity1.0272 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9957
hERG inhibition (predictor II)Non-inhibitor0.9837
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Monocarboxylic acid or derivatives / Carboxylic acid / Carboximidic acid derivative / Carboximidic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
beta-alanine derivative (CHEBI:43991)

Targets

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 on June 13, 2005 07:24 / Updated on June 04, 2019 05:37