threo-3-methyl-L-aspartic acid

Identification

Name
threo-3-methyl-L-aspartic acid
Accession Number
DB04538
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
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
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U3-methylaspartate ammonia-lyaseNot AvailableCitrobacter 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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)

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
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

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 Solubility97.4 mg/mLALOGPS
logP-3.3ALOGPS
logP-3ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.11 m3·mol-1ChemAxon
Polarizability13.12 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0f6t-1940000000-6087eccbbf1a990a5c2c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0002-0900000000-56d85587a4d2ade65709
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udj-2900000000-8390964aa4f3bab89714
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0fki-9500000000-dc08fcad04f8380c57f9
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-002f-9000000000-19fd28a8281aa94b9d20
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004o-9000000000-c837a7bb234f01f16b52

Targets

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 on June 13, 2005 07:24 / Updated on June 12, 2020 10:52