NAV

N-Methyl-Alpha-Beta-Dehydroalanine

Identification

Generic Name
N-Methyl-Alpha-Beta-Dehydroalanine
DrugBank Accession Number
DB03920
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 101.1039
Monoisotopic: 101.047678473
Chemical Formula
C4H7NO2
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
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 alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Amino acids / Monocarboxylic acids and derivatives / Enamines / Dialkylamines / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Enamine / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YNW06WML0Q
CAS number
Not Available
InChI Key
FLEYLGCAQDCGHN-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)
IUPAC Name
2-(methylamino)prop-2-enoic acid
SMILES
CNC(=C)C(O)=O

References

General References
Not Available
PubChem Compound
134856
PubChem Substance
46504582
ChemSpider
118845
PDBe Ligand
DAM
PDB Entries
1eva / 1evb / 1fjm / 1lcm / 2iae / 2ie3 / 2npp / 2nyl / 2nym / 3ah8 …
show 8 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 Solubility101.0 mg/mLALOGPS
logP0.28ALOGPS
logP-0.19Chemaxon
logS0ALOGPS
pKa (Strongest Acidic)5.87Chemaxon
pKa (Strongest Basic)2.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity25.69 m3·mol-1Chemaxon
Polarizability9.69 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8645
Blood Brain Barrier-0.6322
Caco-2 permeable-0.6425
P-glycoprotein substrateNon-substrate0.7216
P-glycoprotein inhibitor INon-inhibitor0.9417
P-glycoprotein inhibitor IINon-inhibitor0.9874
Renal organic cation transporterNon-inhibitor0.9485
CYP450 2C9 substrateNon-substrate0.773
CYP450 2D6 substrateNon-substrate0.8665
CYP450 3A4 substrateNon-substrate0.7166
CYP450 1A2 substrateNon-inhibitor0.869
CYP450 2C9 inhibitorNon-inhibitor0.8627
CYP450 2D6 inhibitorNon-inhibitor0.9374
CYP450 2C19 inhibitorNon-inhibitor0.908
CYP450 3A4 inhibitorNon-inhibitor0.8923
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9659
Ames testNon AMES toxic0.8908
CarcinogenicityNon-carcinogens0.7183
BiodegradationReady biodegradable0.606
Rat acute toxicity1.9875 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9608
hERG inhibition (predictor II)Non-inhibitor0.9842
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-MSsplash10-0a4i-9000000000-57d791ded200f484e8d0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-d83a3a4274f131d9f181
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-beadd116d1a8a7b008c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-66c9bfd4fa34cd8fed6d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k96-9300000000-a650038f8ce47bc21618
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-4b9b424b4fe5134ff374
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-916cac47c288312259fa
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]-114.7888809
predicted
DarkChem Lite v0.1.0
[M-H]-122.66214
predicted
DeepCCS 1.0 (2019)
[M+H]+115.1330809
predicted
DarkChem Lite v0.1.0
[M+H]+125.45981
predicted
DeepCCS 1.0 (2019)
[M+Na]+114.8552809
predicted
DarkChem Lite v0.1.0
[M+Na]+133.62215
predicted
DeepCCS 1.0 (2019)

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