ChemFOnt: Showing chemical card for N-methyl-beta-alanine (CFc000283943)

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

CFc000283943

Molecule Identification

Common Name

N-methyl-beta-alanine

Definition

N-methyl-beta-alanine is soluble (in water) and a weakly acidic compound (based on its pKa). N-methyl-beta-alanine can be found in a number of food items such as common chokecherry, cauliflower, peach (variety), and plains prickly pear, which makes N-methyl-beta-alanine a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₇NO₂

Average Molecular Weight

101.105

Monoisotopic Molecular Weight

101.047678469

IUPAC Name

3-(methylazaniumyl)propanoate

Traditional Name

3-(methylammonio)propanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C4H8NO2/c1-5-3-2-4(6)7/h2-3H2,1H3,(H,6,7)/q+1/p-1

InChI Key

IIKHXPQOYUMPCU-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-6141 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17.9 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-1.8	ChemAxon
logS	-0.94	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	35.71 m³·mol⁻¹	ChemAxon
Polarizability	9.95 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

HMDB0304427

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031040

KNApSAcK ID

Not Available

Chemspider ID

24784856

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-methyl-beta-alanine (CFc000283943)

MOL for CFc000283943 (N-methyl-beta-alanine)

3D MOL for CFc000283943 (N-methyl-beta-alanine)

3D SDF for CFc000283943 (N-methyl-beta-alanine)

3D-SDF for CFc000283943 (N-methyl-beta-alanine)

PDB for CFc000283943 (N-methyl-beta-alanine)

3D PDB for CFc000283943 (N-methyl-beta-alanine)

SMILES for CFc000283943 (N-methyl-beta-alanine)

INCHI for CFc000283943 (N-methyl-beta-alanine)

Structure for CFc000283943 (N-methyl-beta-alanine)

3D Structure for CFc000283943 (N-methyl-beta-alanine)