NAV

Aspartic Acid-4-Carboxymethyl Ester

Identification

Generic Name
Aspartic Acid-4-Carboxymethyl Ester
DrugBank Accession Number
DB03522
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 191.1388
Monoisotopic: 191.042987025
Chemical Formula
C6H9NO6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U(S)-2-haloacid dehalogenaseNot AvailableXanthobacter 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
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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 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
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

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 Solubility20.9 mg/mLALOGPS
logP-3.4ALOGPS
logP-4Chemaxon
logS-0.96ALOGPS
pKa (Strongest Acidic)1.51Chemaxon
pKa (Strongest Basic)8.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area126.92 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity37.39 m3·mol-1Chemaxon
Polarizability16.43 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5222
Blood Brain Barrier-0.7538
Caco-2 permeable-0.8079
P-glycoprotein substrateNon-substrate0.6779
P-glycoprotein inhibitor INon-inhibitor0.9275
P-glycoprotein inhibitor IINon-inhibitor0.9663
Renal organic cation transporterNon-inhibitor0.9501
CYP450 2C9 substrateNon-substrate0.8939
CYP450 2D6 substrateNon-substrate0.8435
CYP450 3A4 substrateNon-substrate0.7716
CYP450 1A2 substrateNon-inhibitor0.8895
CYP450 2C9 inhibitorNon-inhibitor0.9095
CYP450 2D6 inhibitorNon-inhibitor0.9333
CYP450 2C19 inhibitorNon-inhibitor0.9438
CYP450 3A4 inhibitorNon-inhibitor0.8717
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9934
Ames testNon AMES toxic0.7403
CarcinogenicityNon-carcinogens0.9002
BiodegradationReady biodegradable0.7966
Rat acute toxicity1.7645 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9926
hERG inhibition (predictor II)Non-inhibitor0.9432
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00kf-9400000000-bfde4f17e119dc747253
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-6900000000-6b8f504d45d5ef545e78
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-9600000000-1949ba30d20c436ef2d5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-c93ba97e44c42dc91f18
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-752cb08f82501d35dce4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-143a4937bf06dbb39370
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-cb0263e7f225186323f0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.36063
predicted
DeepCCS 1.0 (2019)
[M+H]+133.19359
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.3363
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. (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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52