NAV

N,N-Dimethyl-L-Alanine

Identification

Generic Name
N,N-Dimethyl-L-Alanine
DrugBank Accession Number
DB02167
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 117.1463
Monoisotopic: 117.078978601
Chemical Formula
C5H11NO2
Synonyms
Not Available
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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 alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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
Alanine and derivatives
Alternative Parents
L-alpha-amino acids / Trialkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alanine or derivatives / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
methyl-L-alanine (CHEBI:77042)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QCYOIFVBYZNUNW-BYPYZUCNSA-N
InChI
InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m0/s1
IUPAC Name
(2S)-2-(dimethylamino)propanoic acid
SMILES
[H][C@@](C)(N(C)C)C(O)=O

References

General References
Not Available
PubChem Compound
5488191
PubChem Substance
46506531
ChemSpider
4589713
ChEBI
77042
ZINC
ZINC000004829414
PDBe Ligand
LAL
PDB Entries
1r1g / 8da5 / 8da7 / 8dac

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 Solubility774.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.5Chemaxon
logS0.82ALOGPS
pKa (Strongest Acidic)1.96Chemaxon
pKa (Strongest Basic)9.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area40.54 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity30.57 m3·mol-1Chemaxon
Polarizability12.32 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9619
Blood Brain Barrier+0.8866
Caco-2 permeable+0.5999
P-glycoprotein substrateNon-substrate0.8419
P-glycoprotein inhibitor INon-inhibitor0.9658
P-glycoprotein inhibitor IINon-inhibitor0.9763
Renal organic cation transporterNon-inhibitor0.9337
CYP450 2C9 substrateNon-substrate0.7489
CYP450 2D6 substrateNon-substrate0.8575
CYP450 3A4 substrateNon-substrate0.6116
CYP450 1A2 substrateNon-inhibitor0.9339
CYP450 2C9 inhibitorNon-inhibitor0.9716
CYP450 2D6 inhibitorNon-inhibitor0.9509
CYP450 2C19 inhibitorNon-inhibitor0.963
CYP450 3A4 inhibitorNon-inhibitor0.9594
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9877
Ames testNon AMES toxic0.8826
CarcinogenicityCarcinogens 0.6161
BiodegradationNot ready biodegradable0.6132
Rat acute toxicity2.0029 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9827
hERG inhibition (predictor II)Non-inhibitor0.9706
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-MSsplash10-00dl-9000000000-793dddb8765276d61edd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-af35ae81a83b3e7cf440
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-1860a5880e43dcba3dce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-af35ae81a83b3e7cf440
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xr-9600000000-a525dbf3d4fa9b79dde5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-7ae87b630bbe1da7ee8c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-25fe6e6bea81e8db003b
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]-121.3180618
predicted
DarkChem Lite v0.1.0
[M-H]-121.42237
predicted
DeepCCS 1.0 (2019)
[M+H]+121.8325618
predicted
DarkChem Lite v0.1.0
[M+H]+124.36685
predicted
DeepCCS 1.0 (2019)
[M+Na]+121.4688618
predicted
DarkChem Lite v0.1.0
[M+Na]+133.59196
predicted
DeepCCS 1.0 (2019)

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