Identification
- Summary
N-Carbamoylaspartic acid is an amino acid commonly found as a component in total parenteral nutrition.
- Generic Name
- N-Carbamoylaspartic acid
- DrugBank Accession Number
- DB04252
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Carbamoylaspartic acid (DB04252)
- Weight
- Average: 176.1274
Monoisotopic: 176.043321376 - Chemical Formula
- C5H8N2O5
- Synonyms
- 2-Ureidobutanedioic acid
- L-N-Carbamoylaspartic acid
- N-Carbamoyl-S-aspartic acid
- N-Carbamoylaspartic acid
- Ureidosuccinic acid
- External IDs
- NSC-14983
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydroorotase Not Available Escherichia coli (strain K12) - 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
Pathway Category Pyrimidine Metabolism Metabolic MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy) Disease Aspartate Metabolism Metabolic beta-Ureidopropionase Deficiency Disease Canavan Disease Disease Dihydropyrimidinase Deficiency Disease Hypoacetylaspartia Disease UMP Synthase Deficiency (Orotic Aciduria) Disease - Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
Products
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Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image DEKAMIN N-Carbamoylaspartic acid (3.14 g/L) + Alanine (4.4 g/L) + Arginine (7.2 g/L) + Glutamic acid (5.18 g/L) + Glycine (12.8 g/1L) + Histidine (3.2 g/L) + Isoleucine (3.7 g/L) + Leucine (5.9 g/l) + Lysine (4.24 g/L) + Methionine (5.9 g/L) + Phenylalanine (5.9 g/L) + Proline (4.14 g/L) + Pyridoxine (0.05 g/L) + Serine (5.6 g/L) + Threonine (2.64 g/L) + Tryptophan (1.32 g/L) + Tyrosine (0.5 g/L) + Valine (4.24 g/L) Injection, solution Intravenous Monico S.P.A. 2014-07-08 Not applicable Italy 
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Aspartic acid and derivatives
- Alternative Parents
- Fatty acids and conjugates / Dicarboxylic acids and derivatives / Isoureas / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides / Imines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Aspartic acid or derivatives / Carbonyl group / Carboximidamide / Carboximidic acid derivative / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Hydrocarbon derivative / Imine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- L-aspartic acid derivative, N-carbamoyl-L-amino acid, N-carbamoylaspartic acid (CHEBI:15859)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R2521024DK
- CAS number
- 13184-27-5
- InChI Key
- HLKXYZVTANABHZ-REOHCLBHSA-N
- InChI
- InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
- IUPAC Name
- (2S)-2-(carbamoylamino)butanedioic acid
- SMILES
- NC(=O)N[C@@H](CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000828
- KEGG Compound
- C00438
- PubChem Compound
- 93072
- PubChem Substance
- 46508886
- ChemSpider
- 84022
- ChEBI
- 15859
- ZINC
- ZINC000000895230
- PDBe Ligand
- NCD
- Wikipedia
- Carbamoyl_aspartic_acid
- PDB Entries
- 1j79 / 1r0c / 1xge / 2z24 / 2z25 / 2z26 / 2z27 / 2z28 / 2z29 / 2z2a … show 19 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Injection, solution Intravenous - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 21.3 mg/mL ALOGPS logP -1.1 ALOGPS logP -1.7 Chemaxon logS -0.92 ALOGPS pKa (Strongest Acidic) 3.33 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 129.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 34.65 m3·mol-1 Chemaxon Polarizability 14.72 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 - 0.889 Blood Brain Barrier + 0.7569 Caco-2 permeable - 0.8346 P-glycoprotein substrate Non-substrate 0.7079 P-glycoprotein inhibitor I Non-inhibitor 0.971 P-glycoprotein inhibitor II Non-inhibitor 0.993 Renal organic cation transporter Non-inhibitor 0.9717 CYP450 2C9 substrate Non-substrate 0.7191 CYP450 2D6 substrate Non-substrate 0.8211 CYP450 3A4 substrate Non-substrate 0.7788 CYP450 1A2 substrate Non-inhibitor 0.9464 CYP450 2C9 inhibitor Non-inhibitor 0.9405 CYP450 2D6 inhibitor Non-inhibitor 0.9476 CYP450 2C19 inhibitor Non-inhibitor 0.9543 CYP450 3A4 inhibitor Non-inhibitor 0.8822 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9936 Ames test Non AMES toxic 0.8323 Carcinogenicity Non-carcinogens 0.9212 Biodegradation Ready biodegradable 0.8633 Rat acute toxicity 1.4895 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9849 hERG inhibition (predictor II) Non-inhibitor 0.9794
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.1970934 predictedDarkChem Lite v0.1.0 [M-H]- 138.9853934 predictedDarkChem Lite v0.1.0 [M-H]- 129.0905 predictedDeepCCS 1.0 (2019) [M+H]+ 140.2025934 predictedDarkChem Lite v0.1.0 [M+H]+ 140.1739934 predictedDarkChem Lite v0.1.0 [M+H]+ 131.89668 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.5616934 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.8122934 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.93079 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- pyrC
- Uniprot ID
- P05020
- Uniprot Name
- Dihydroorotase
- Molecular Weight
- 38827.045 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 09, 2021 08:40