Aspartic Acid-4-Carboxymethyl Ester
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Identification
- Generic Name
- Aspartic Acid-4-Carboxymethyl Ester
- DrugBank Accession Number
- DB03522
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 191.1388
Monoisotopic: 191.042987025 - Chemical Formula
- C6H9NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U(S)-2-haloacid dehalogenase Not Available Xanthobacter autotrophicus - 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 aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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
- Aspartic acid and derivatives
- Alternative Parents
- L-alpha-amino acids / Tricarboxylic acids and derivatives / Fatty acid esters / Carboxylic acid esters / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Aspartic acid or derivatives / Carbonyl group / Carboxylic acid / Carboxylic acid ester / Fatty acid ester / Fatty acyl show 11 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
- VYJCBTPDYBSANG-VKHMYHEASA-N
- InChI
- InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid
- SMILES
- N[C@@H](CC(=O)OCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753844
- PubChem Substance
- 46505968
- ChemSpider
- 16743844
- ZINC
- ZINC000006360489
- PDBe Ligand
- ASB
- PDB Entries
- 1qq6 / 1qq7 / 2ymp / 3r3y / 4ce6 / 4cf3 / 4cf4 / 4cf5 / 4cnq / 5k3a … show 4 more
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 20.9 mg/mL ALOGPS logP -3.4 ALOGPS logP -4 Chemaxon logS -0.96 ALOGPS pKa (Strongest Acidic) 1.51 Chemaxon pKa (Strongest Basic) 8.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 126.92 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 37.39 m3·mol-1 Chemaxon Polarizability 16.43 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 + 0.5222 Blood Brain Barrier - 0.7538 Caco-2 permeable - 0.8079 P-glycoprotein substrate Non-substrate 0.6779 P-glycoprotein inhibitor I Non-inhibitor 0.9275 P-glycoprotein inhibitor II Non-inhibitor 0.9663 Renal organic cation transporter Non-inhibitor 0.9501 CYP450 2C9 substrate Non-substrate 0.8939 CYP450 2D6 substrate Non-substrate 0.8435 CYP450 3A4 substrate Non-substrate 0.7716 CYP450 1A2 substrate Non-inhibitor 0.8895 CYP450 2C9 inhibitor Non-inhibitor 0.9095 CYP450 2D6 inhibitor Non-inhibitor 0.9333 CYP450 2C19 inhibitor Non-inhibitor 0.9438 CYP450 3A4 inhibitor Non-inhibitor 0.8717 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9934 Ames test Non AMES toxic 0.7403 Carcinogenicity Non-carcinogens 0.9002 Biodegradation Ready biodegradable 0.7966 Rat acute toxicity 1.7645 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9926 hERG inhibition (predictor II) Non-inhibitor 0.9432
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kf-9400000000-bfde4f17e119dc747253 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-6900000000-6b8f504d45d5ef545e78 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9600000000-1949ba30d20c436ef2d5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-c93ba97e44c42dc91f18 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9100000000-752cb08f82501d35dce4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-143a4937bf06dbb39370 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-cb0263e7f225186323f0 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]- 130.36063 predictedDeepCCS 1.0 (2019) [M+H]+ 133.19359 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.3363 predictedDeepCCS 1.0 (2019)
Targets
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1. Details(S)-2-haloacid dehalogenase
- Kind
- Protein
- Organism
- Xanthobacter autotrophicus
- Pharmacological action
- Unknown
- General Function
- (s)-2-haloacid dehalogenase activity
- Specific Function
- Catalyzes the hydrolytic dehalogenation of small L-2-haloalkanoic acids to yield the corresponding D-2-hydroxyalkanoic acids. Active with 2-halogenated carboxylic acids and converts only the L-isom...
- Gene Name
- dhlB
- Uniprot ID
- Q60099
- Uniprot Name
- (S)-2-haloacid dehalogenase
- Molecular Weight
- 27469.15 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52