N-Carbamyl-D-Methionine

Identification

Generic Name
N-Carbamyl-D-Methionine
DrugBank Accession Number
DB03364
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 192.236
Monoisotopic: 192.05686295
Chemical Formula
C6H12N2O3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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 methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine 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
Methionine and derivatives
Alternative Parents
N-carbamoyl-alpha amino acids / Thia fatty acids / Ureas / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Dialkylthioether / Fatty acid / Fatty acyl / Hydrocarbon derivative / Methionine or derivatives / Monocarboxylic acid or derivatives
show 13 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DEWDMTSMCKXBNP-SCSAIBSYSA-N
InChI
InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
IUPAC Name
(2R)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid
SMILES
CSCC[C@@H](NC(N)=O)C(O)=O

References

General References
Not Available
PubChem Compound
448878
PubChem Substance
46506719
ChemSpider
395543
ChEBI
137948
ZINC
ZINC000002087309
PDBe Ligand
CDT
PDB Entries
1uf5 / 5n3r

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 Solubility12.8 mg/mLALOGPS
logP-0.88ALOGPS
logP-0.44Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.94Chemaxon
pKa (Strongest Basic)-2.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.42 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity45.71 m3·mol-1Chemaxon
Polarizability18.78 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9004
Blood Brain Barrier+0.8779
Caco-2 permeable-0.7295
P-glycoprotein substrateSubstrate0.5556
P-glycoprotein inhibitor INon-inhibitor0.9574
P-glycoprotein inhibitor IINon-inhibitor0.9947
Renal organic cation transporterNon-inhibitor0.9419
CYP450 2C9 substrateNon-substrate0.6625
CYP450 2D6 substrateNon-substrate0.7844
CYP450 3A4 substrateNon-substrate0.7366
CYP450 1A2 substrateNon-inhibitor0.898
CYP450 2C9 inhibitorNon-inhibitor0.8682
CYP450 2D6 inhibitorNon-inhibitor0.9489
CYP450 2C19 inhibitorNon-inhibitor0.8736
CYP450 3A4 inhibitorNon-inhibitor0.9201
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9915
Ames testNon AMES toxic0.7908
CarcinogenicityNon-carcinogens0.9438
BiodegradationReady biodegradable0.6541
Rat acute toxicity1.5964 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9762
hERG inhibition (predictor II)Non-inhibitor0.973
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-MSsplash10-01ow-9500000000-b5f1889d1d4516948cdb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-1900000000-b5b3931aec654560a79e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-5900000000-f882920376d37e1beadc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9200000000-332ca79d79bdb5afd00e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-9500000000-6214aee81ed25a7799c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-930dcfdbe76d24d8d565
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-dbdea63c1ad8a5a652f7
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]-134.38292
predicted
DeepCCS 1.0 (2019)
[M+H]+138.21025
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.85545
predicted
DeepCCS 1.0 (2019)

Targets

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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