Identification
- Generic Name
- threo-3-methyl-L-aspartic acid
- DrugBank Accession Number
- DB04538
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for threo-3-methyl-L-aspartic acid (DB04538)
- Weight
- Average: 147.1293
Monoisotopic: 147.053157781 - Chemical Formula
- C5H9NO4
- Synonyms
- (3S)-3-methyl-L-aspartic acid
- 2S,3S-3-methylaspartic acid
- L-threo-3-Methylaspartate
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-methylaspartate ammonia-lyase Not Available Citrobacter amalonaticus - 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 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 / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, amino dicarboxylic acid (CHEBI:47980)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X72YFG5KQE
- CAS number
- 6061-13-8
- InChI Key
- LXRUAYBIUSUULX-HRFVKAFMSA-N
- InChI
- InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
- IUPAC Name
- (2S,3S)-2-amino-3-methylbutanedioic acid
- SMILES
- C[C@@H]([C@H](N)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C03618
- PubChem Compound
- 440064
- PubChem Substance
- 46507874
- ChemSpider
- 389071
- ChEBI
- 47980
- ChEMBL
- CHEMBL76739
- ZINC
- ZINC000000901781
- PDBe Ligand
- 2AS
- PDB Entries
- 1i9c / 1kkr / 1w3m / 3wv5 / 5xnk
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 97.4 mg/mL ALOGPS logP -3.3 ALOGPS logP -3 Chemaxon logS -0.18 ALOGPS pKa (Strongest Acidic) 1.87 Chemaxon pKa (Strongest Basic) 9.68 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 3 Chemaxon Refractivity 31.11 m3·mol-1 Chemaxon Polarizability 13.12 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.6186365 predictedDarkChem Lite v0.1.0 [M-H]- 130.95952 predictedDeepCCS 1.0 (2019) [M+H]+ 128.6662365 predictedDarkChem Lite v0.1.0 [M+H]+ 133.00325 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.0089365 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.97906 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Citrobacter amalonaticus
- Pharmacological action
- Unknown
- General Function
- Methylaspartate ammonia-lyase activity
- Specific Function
- Involved in the methylaspartate cycle. Catalyzes the formation of the alpha,beta-unsaturated bond by the reversible anti elimination of ammonia from L-threo-beta-methylaspartate (L-threo-(2S,3S)-3-...
- Gene Name
- Not Available
- Uniprot ID
- O66145
- Uniprot Name
- Methylaspartate ammonia-lyase
- Molecular Weight
- 45470.68 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52