ChemFOnt: Showing chemical card for N-Methyl-DL-aspartic acid (CFc000234699)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:47 UTC

Chemfont ID

CFc000234699

Molecule Identification

Common Name

N-Methyl-DL-aspartic acid

Definition

N-Methyl-DL-aspartic acid, also known as N-methyl-DL-aspartate, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-Methyl-DL-aspartic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Methyl-DL-aspartate	Generator
N-Methyl-DL-aspartic acid	MeSH
2-(Methylamino)butanedioate	Generator

Chemical Formula

C₅H₉NO₄

Average Molecular Weight

147.13

Monoisotopic Molecular Weight

147.053157774

IUPAC Name

2-(methylamino)butanedioic acid

Traditional Name

L-aspartic acid, N-methyl-

CAS Registry Number

Not Available

SMILES

CNC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)

InChI Key

HOKKHZGPKSLGJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

<i>N</i>-methyl-DL-aspartate (CPD-10705 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	40.6 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.3	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.31 m³·mol⁻¹	ChemAxon
Polarizability	13.33 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

HMDB0255175

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Methyl-D-aspartic acid

METLIN ID

Not Available

PubChem Compound

4376

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Methyl-DL-aspartic acid (CFc000234699)

MOL for CFc000234699 (N-Methyl-DL-aspartic acid)

3D MOL for CFc000234699 (N-Methyl-DL-aspartic acid)

3D SDF for CFc000234699 (N-Methyl-DL-aspartic acid)

3D-SDF for CFc000234699 (N-Methyl-DL-aspartic acid)

PDB for CFc000234699 (N-Methyl-DL-aspartic acid)

3D PDB for CFc000234699 (N-Methyl-DL-aspartic acid)

SMILES for CFc000234699 (N-Methyl-DL-aspartic acid)

INCHI for CFc000234699 (N-Methyl-DL-aspartic acid)

Structure for CFc000234699 (N-Methyl-DL-aspartic acid)

3D Structure for CFc000234699 (N-Methyl-DL-aspartic acid)