NAV

N-Carbamyl-D-Valine

Identification

Generic Name
N-Carbamyl-D-Valine
DrugBank Accession Number
DB01847
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 160.1711
Monoisotopic: 160.08479226
Chemical Formula
C6H12N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UN-carbamoyl-D-amino acid hydrolaseNot AvailableAgrobacterium 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
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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
PubChem Compound
448879
PubChem Substance
46505672
ChemSpider
395544
ChEBI
41469
ChEMBL
CHEMBL187835
ZINC
ZINC000082069927
PDBe Ligand
CDV
PDB Entries
1uf7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility21.4 mg/mLALOGPS
logP-0.63ALOGPS
logP-0.21Chemaxon
logS-0.87ALOGPS
pKa (Strongest Acidic)4.02Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.42 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity37.61 m3·mol-1Chemaxon
Polarizability15.57 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7879
Blood Brain Barrier+0.7638
Caco-2 permeable-0.8563
P-glycoprotein substrateNon-substrate0.7326
P-glycoprotein inhibitor INon-inhibitor0.9767
P-glycoprotein inhibitor IINon-inhibitor0.9961
Renal organic cation transporterNon-inhibitor0.9806
CYP450 2C9 substrateNon-substrate0.7378
CYP450 2D6 substrateNon-substrate0.8362
CYP450 3A4 substrateNon-substrate0.7819
CYP450 1A2 substrateNon-inhibitor0.9474
CYP450 2C9 inhibitorNon-inhibitor0.8949
CYP450 2D6 inhibitorNon-inhibitor0.9655
CYP450 2C19 inhibitorNon-inhibitor0.9523
CYP450 3A4 inhibitorNon-inhibitor0.8896
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9944
Ames testNon AMES toxic0.846
CarcinogenicityNon-carcinogens0.7167
BiodegradationReady biodegradable0.616
Rat acute toxicity1.4620 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9951
hERG inhibition (predictor II)Non-inhibitor0.986
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-MSsplash10-0006-9500000000-08faf8da3838d41763c7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-2900000000-23f226c4de8d066681aa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-44341991b4cc2ec5e123
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xr-9400000000-39da3ca5d5d0e10c9793
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-5900000000-04fc6935492edb0c1a52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9000000000-ac9914c81f9c5e802a4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-78c017a59aaccc702a8c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.6229306
predicted
DarkChem Lite v0.1.0
[M-H]-128.45499
predicted
DeepCCS 1.0 (2019)
[M+H]+138.8591306
predicted
DarkChem Lite v0.1.0
[M+H]+132.21642
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.2448306
predicted
DarkChem Lite v0.1.0
[M+Na]+141.45485
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. N-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52