N-Carbamyl-D-Valine
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Identification
- Generic Name
- N-Carbamyl-D-Valine
- DrugBank Accession Number
- DB01847
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 160.1711
Monoisotopic: 160.08479226 - Chemical Formula
- C6H12N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UN-carbamoyl-D-amino acid hydrolase Not Available Agrobacterium sp. (strain KNK712) - 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 n-carbamoyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-carbamoyl-alpha amino acids
- Alternative Parents
- Valine and derivatives / Methyl-branched fatty acids / Ureas / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Branched fatty acid / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / Methyl-branched fatty acid / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- N-carbamoylvaline (CHEBI:41469)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JDXMIYHOSFNZKO-SCSAIBSYSA-N
- InChI
- InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
- IUPAC Name
- (2R)-2-(carbamoylamino)-3-methylbutanoic acid
- SMILES
- CC(C)[C@@H](NC(N)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448879
- PubChem Substance
- 46505672
- ChemSpider
- 395544
- ChEBI
- 41469
- ChEMBL
- CHEMBL187835
- ZINC
- ZINC000082069927
- PDBe Ligand
- CDV
- PDB Entries
- 1uf7
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 21.4 mg/mL ALOGPS logP -0.63 ALOGPS logP -0.21 Chemaxon logS -0.87 ALOGPS pKa (Strongest Acidic) 4.02 Chemaxon pKa (Strongest Basic) -2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.42 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 37.61 m3·mol-1 Chemaxon Polarizability 15.57 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 + 0.7879 Blood Brain Barrier + 0.7638 Caco-2 permeable - 0.8563 P-glycoprotein substrate Non-substrate 0.7326 P-glycoprotein inhibitor I Non-inhibitor 0.9767 P-glycoprotein inhibitor II Non-inhibitor 0.9961 Renal organic cation transporter Non-inhibitor 0.9806 CYP450 2C9 substrate Non-substrate 0.7378 CYP450 2D6 substrate Non-substrate 0.8362 CYP450 3A4 substrate Non-substrate 0.7819 CYP450 1A2 substrate Non-inhibitor 0.9474 CYP450 2C9 inhibitor Non-inhibitor 0.8949 CYP450 2D6 inhibitor Non-inhibitor 0.9655 CYP450 2C19 inhibitor Non-inhibitor 0.9523 CYP450 3A4 inhibitor Non-inhibitor 0.8896 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9944 Ames test Non AMES toxic 0.846 Carcinogenicity Non-carcinogens 0.7167 Biodegradation Ready biodegradable 0.616 Rat acute toxicity 1.4620 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9951 hERG inhibition (predictor II) Non-inhibitor 0.986
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9500000000-08faf8da3838d41763c7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01b9-2900000000-23f226c4de8d066681aa Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-2900000000-44341991b4cc2ec5e123 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00xr-9400000000-39da3ca5d5d0e10c9793 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-5900000000-04fc6935492edb0c1a52 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-9000000000-ac9914c81f9c5e802a4f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-78c017a59aaccc702a8c 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]- 137.6229306 predictedDarkChem Lite v0.1.0 [M-H]- 128.45499 predictedDeepCCS 1.0 (2019) [M+H]+ 138.8591306 predictedDarkChem Lite v0.1.0 [M+H]+ 132.21642 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.2448306 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.45485 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsN-carbamoyl-D-amino acid hydrolase
- Kind
- Protein
- Organism
- Agrobacterium sp. (strain KNK712)
- Pharmacological action
- Unknown
- General Function
- N-carbamoyl-d-amino acid hydrolase activity
- Specific Function
- The enzyme catalyzes the hydrolysis of N-carbamoyl-D-amino acids to the corresponding which are useful intermediates in the preparation of beta-lactam antibiotics. Industrial production of beta-lac...
- Gene Name
- Not Available
- Uniprot ID
- P60327
- Uniprot Name
- N-carbamoyl-D-amino acid hydrolase
- Molecular Weight
- 34285.095 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52