3-Methylglutamic acid
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Identification
- Generic Name
- 3-Methylglutamic acid
- DrugBank Accession Number
- DB03810
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 161.1558
Monoisotopic: 161.068807845 - Chemical Formula
- C6H11NO4
- Synonyms
- (2S,3R)-2-azanyl-3-methyl-pentanedioic acid
- (3R)-3-methyl-L-glutamic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Methyl-branched fatty acids / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 6070-75-3
- InChI Key
- FHJNAFIJPFGZRI-WUJLRWPWSA-N
- InChI
- InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1
- IUPAC Name
- (2S,3R)-2-amino-3-methylpentanedioic acid
- SMILES
- [H][C@@](C)(CC(O)=O)[C@]([H])(N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11412540
- PubChem Substance
- 46506110
- ChemSpider
- 9587427
- ChEMBL
- CHEMBL290744
- ZINC
- ZINC000001672629
- PDBe Ligand
- LME
- PDB Entries
- 1t5m / 1t5n / 1xt7
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 38.1 mg/mL ALOGPS logP -3.3 ALOGPS logP -2.9 Chemaxon logS -0.63 ALOGPS pKa (Strongest Acidic) 2.02 Chemaxon pKa (Strongest Basic) 9.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.62 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 35.76 m3·mol-1 Chemaxon Polarizability 14.98 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 + 0.7135 Blood Brain Barrier + 0.6397 Caco-2 permeable - 0.8893 P-glycoprotein substrate Non-substrate 0.6764 P-glycoprotein inhibitor I Non-inhibitor 0.9718 P-glycoprotein inhibitor II Non-inhibitor 0.9857 Renal organic cation transporter Non-inhibitor 0.9755 CYP450 2C9 substrate Non-substrate 0.8188 CYP450 2D6 substrate Non-substrate 0.8504 CYP450 3A4 substrate Non-substrate 0.766 CYP450 1A2 substrate Non-inhibitor 0.9151 CYP450 2C9 inhibitor Non-inhibitor 0.9628 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9663 CYP450 3A4 inhibitor Non-inhibitor 0.9326 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9968 Ames test Non AMES toxic 0.9479 Carcinogenicity Non-carcinogens 0.8632 Biodegradation Ready biodegradable 0.7006 Rat acute toxicity 1.1921 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9905 hERG inhibition (predictor II) Non-inhibitor 0.9844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9200000000-e0ec5267fe6172890c97 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0gbc-1900000000-6322c26a7653667fa519 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-0900000000-40305c6846d2a3f4b72a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9200000000-7c5b43cc7b3a1d987dc8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ta-9700000000-eeac37b09921cd7c2d4f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-9000000000-62656d5edc6cbc50227c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-c66246058382e18069f9 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]- 135.87784 predictedDeepCCS 1.0 (2019) [M+H]+ 137.83888 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.7514 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52