ChemFOnt: Showing chemical card for N,N-dimethyl-beta-alanine (CFc000283937)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:40 UTC

Chemfont ID

CFc000283937

Molecule Identification

Common Name

N,N-dimethyl-beta-alanine

Definition

N,n-dimethyl-beta-alanine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). N,n-dimethyl-beta-alanine can be found in a number of food items such as shiitake, sparkleberry, swede, and almond, which makes n,n-dimethyl-beta-alanine a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₁₀NO₂

Average Molecular Weight

116.14

Monoisotopic Molecular Weight

116.071153566

IUPAC Name

(2-carboxylatoethyl)dimethylazaniumyl

Traditional Name

(2-carboxylatoethyl)dimethylammonio

CAS Registry Number

Not Available

SMILES

C[N+](C)CCC([O-])=O

InChI Identifier

InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)/q+1/p-1

InChI Key

KAUSGXYXRRGGFJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid salts

Alternative Parents

Substituents

Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

an N-substituted amino acid (CPD-6142 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.08 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-3.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.61 m³·mol⁻¹	ChemAxon
Polarizability	12.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304421

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031015

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N,N-dimethyl-beta-alanine (CFc000283937)

MOL for CFc000283937 (N,N-dimethyl-beta-alanine)

3D MOL for CFc000283937 (N,N-dimethyl-beta-alanine)

3D SDF for CFc000283937 (N,N-dimethyl-beta-alanine)

3D-SDF for CFc000283937 (N,N-dimethyl-beta-alanine)

PDB for CFc000283937 (N,N-dimethyl-beta-alanine)

3D PDB for CFc000283937 (N,N-dimethyl-beta-alanine)

SMILES for CFc000283937 (N,N-dimethyl-beta-alanine)

INCHI for CFc000283937 (N,N-dimethyl-beta-alanine)

Structure for CFc000283937 (N,N-dimethyl-beta-alanine)

3D Structure for CFc000283937 (N,N-dimethyl-beta-alanine)