(3S)-3-methyl-D-aspartic acid
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Identification
- Generic Name
- (3S)-3-methyl-D-aspartic acid
- DrugBank Accession Number
- DB04313
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Investigational
- Structure
- Weight
- Average: 147.1293
Monoisotopic: 147.053157781 - Chemical Formula
- C5H9NO4
- Synonyms
- 3-methyl-beta-D-aspartic acid
- D-methyl aspartic 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
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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 d-alpha-amino acids. These are alpha amino acids which have the D-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
- D-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 / D-alpha-amino 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
- JVW3X5Z42K
- CAS number
- 121570-10-3
- InChI Key
- LXRUAYBIUSUULX-STHAYSLISA-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
- (2R,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
- PubChem Compound
- 5287600
- PubChem Substance
- 46507756
- ChemSpider
- 4449932
- ZINC
- ZINC000001677332
- PDBe Ligand
- ACB
- PDB Entries
- 1ay3 / 1eva / 1evb / 1evc / 1evd / 1fjm / 1lcm / 2bcd / 2bdx / 2iae … show 17 more
Clinical Trials
- Clinical Trials
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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 13.14 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 + 0.5365 Blood Brain Barrier - 0.7099 Caco-2 permeable - 0.8872 P-glycoprotein substrate Non-substrate 0.7942 P-glycoprotein inhibitor I Non-inhibitor 0.9829 P-glycoprotein inhibitor II Non-inhibitor 0.9916 Renal organic cation transporter Non-inhibitor 0.9761 CYP450 2C9 substrate Non-substrate 0.7932 CYP450 2D6 substrate Non-substrate 0.883 CYP450 3A4 substrate Non-substrate 0.8026 CYP450 1A2 substrate Non-inhibitor 0.9169 CYP450 2C9 inhibitor Non-inhibitor 0.9302 CYP450 2D6 inhibitor Non-inhibitor 0.9544 CYP450 2C19 inhibitor Non-inhibitor 0.9578 CYP450 3A4 inhibitor Non-inhibitor 0.9431 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0 Ames test Non AMES toxic 0.9284 Carcinogenicity Non-carcinogens 0.7622 Biodegradation Ready biodegradable 0.8324 Rat acute toxicity 1.0967 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9897 hERG inhibition (predictor II) Non-inhibitor 0.9828
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ziu-9300000000-dc62b2dd78721f7ca955 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-9600000000-a670c24cc4d27f209257 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f92-1900000000-0ef691f9504c80a7ba93 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-c500477fab84ffe5419c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9200000000-c86e799a78b78807dc16 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-ac278714594b4f4d19e0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-107f852205ecdaf12bbe 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]- 126.776 predictedDeepCCS 1.0 (2019) [M+H]+ 129.17157 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.32426 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52