N-Carbamyl-D-Methionine
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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
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 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
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 12.8 mg/mL ALOGPS logP -0.88 ALOGPS logP -0.44 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 3.94 Chemaxon pKa (Strongest Basic) -2.3 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 5 Chemaxon Refractivity 45.71 m3·mol-1 Chemaxon Polarizability 18.78 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 + 0.9004 Blood Brain Barrier + 0.8779 Caco-2 permeable - 0.7295 P-glycoprotein substrate Substrate 0.5556 P-glycoprotein inhibitor I Non-inhibitor 0.9574 P-glycoprotein inhibitor II Non-inhibitor 0.9947 Renal organic cation transporter Non-inhibitor 0.9419 CYP450 2C9 substrate Non-substrate 0.6625 CYP450 2D6 substrate Non-substrate 0.7844 CYP450 3A4 substrate Non-substrate 0.7366 CYP450 1A2 substrate Non-inhibitor 0.898 CYP450 2C9 inhibitor Non-inhibitor 0.8682 CYP450 2D6 inhibitor Non-inhibitor 0.9489 CYP450 2C19 inhibitor Non-inhibitor 0.8736 CYP450 3A4 inhibitor Non-inhibitor 0.9201 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9915 Ames test Non AMES toxic 0.7908 Carcinogenicity Non-carcinogens 0.9438 Biodegradation Ready biodegradable 0.6541 Rat acute toxicity 1.5964 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9762 hERG inhibition (predictor II) Non-inhibitor 0.973
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ow-9500000000-b5f1889d1d4516948cdb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-1900000000-b5b3931aec654560a79e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-5900000000-f882920376d37e1beadc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9200000000-332ca79d79bdb5afd00e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-9500000000-6214aee81ed25a7799c7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-930dcfdbe76d24d8d565 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-dbdea63c1ad8a5a652f7 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]- 134.38292 predictedDeepCCS 1.0 (2019) [M+H]+ 138.21025 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.85545 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