NAV

(3S)-3-methyl-D-aspartic acid

Identification

Generic Name
(3S)-3-methyl-D-aspartic acid
DrugBank Accession Number
DB04313
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
3D
Similar Structures
Weight
Average: 147.1293
Monoisotopic: 147.053157781
Chemical Formula
C5H9NO4
Synonyms
  • 3-methyl-beta-D-aspartic acid
  • D-methyl aspartic acid
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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
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
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
Polarizability13.14 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5365
Blood Brain Barrier-0.7099
Caco-2 permeable-0.8872
P-glycoprotein substrateNon-substrate0.7942
P-glycoprotein inhibitor INon-inhibitor0.9829
P-glycoprotein inhibitor IINon-inhibitor0.9916
Renal organic cation transporterNon-inhibitor0.9761
CYP450 2C9 substrateNon-substrate0.7932
CYP450 2D6 substrateNon-substrate0.883
CYP450 3A4 substrateNon-substrate0.8026
CYP450 1A2 substrateNon-inhibitor0.9169
CYP450 2C9 inhibitorNon-inhibitor0.9302
CYP450 2D6 inhibitorNon-inhibitor0.9544
CYP450 2C19 inhibitorNon-inhibitor0.9578
CYP450 3A4 inhibitorNon-inhibitor0.9431
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity1.0
Ames testNon AMES toxic0.9284
CarcinogenicityNon-carcinogens0.7622
BiodegradationReady biodegradable0.8324
Rat acute toxicity1.0967 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9897
hERG inhibition (predictor II)Non-inhibitor0.9828
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-MSsplash10-0ziu-9300000000-dc62b2dd78721f7ca955
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-9600000000-a670c24cc4d27f209257
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f92-1900000000-0ef691f9504c80a7ba93
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-c500477fab84ffe5419c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9200000000-c86e799a78b78807dc16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-ac278714594b4f4d19e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-107f852205ecdaf12bbe
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]-126.776
predicted
DeepCCS 1.0 (2019)
[M+H]+129.17157
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.32426
predicted
DeepCCS 1.0 (2019)

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