ChemFOnt: Showing chemical card for N-methyl-L-glutamic Acid (CFc000043072)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:56 UTC

Chemfont ID

CFc000043072

Molecule Identification

Common Name

N-methyl-L-glutamic Acid

Definition

N-methyl-L-glutamic Acid, also known as N-Methylglutamate or (2S)-2-(methylamino)Pentanedioic acid, is classified as a glutamic acid or a Glutamic acid derivative. Glutamic acids are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-methyl-L-glutamic Acid is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-(Methylamino)pentanedioic acid	ChEBI
N-Methylglutamic acid	ChEBI
(2S)-2-(Methylamino)pentanedioate	Generator
N-Methylglutamate	Generator
N-Methyl-L-glutamate	Generator
N-Methyl-D-glutamate	HMDB

Chemical Formula

C₆H₁₁NO₄

Average Molecular Weight

161.1558

Monoisotopic Molecular Weight

161.068807845

IUPAC Name

(2S)-2-(methylamino)pentanedioic acid

Traditional Name

N-methyl-L-glutamic acid

CAS Registry Number

35989-16-3

SMILES

[H][C@@](CCC(O)=O)(NC)C(O)=O

InChI Identifier

InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

InChI Key

XLBVNMSMFQMKEY-BYPYZUCNSA-N

Chemical Taxonomy

Description

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

Glutamic acid and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-methyl-L-alpha-amino acid (CHEBI:16440 )
L-glutamic acid derivative (CHEBI:16440 )

Functional Ontology

Not Available

Urine (PMID: 27510537)
Feces (PMID: 27543620)

Source

Exogenous

Exogenous (HMDB: HMDB0062660)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	32.1 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	10.62	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	5	ChemAxon
Refractivity	36.06 m³·mol⁻¹	ChemAxon
Polarizability	15.24 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

HMDB0062660

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01046

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

N-Methyl-L-glutamic_acid

METLIN ID

Not Available

PubChem Compound

439377

PDB ID

EME

ChEBI ID

16440

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-methyl-L-glutamic Acid (CFc000043072)

MOL for CFc000043072 (N-methyl-L-glutamic Acid)

3D MOL for CFc000043072 (N-methyl-L-glutamic Acid)

3D SDF for CFc000043072 (N-methyl-L-glutamic Acid)

3D-SDF for CFc000043072 (N-methyl-L-glutamic Acid)

PDB for CFc000043072 (N-methyl-L-glutamic Acid)

3D PDB for CFc000043072 (N-methyl-L-glutamic Acid)

SMILES for CFc000043072 (N-methyl-L-glutamic Acid)

INCHI for CFc000043072 (N-methyl-L-glutamic Acid)

Structure for CFc000043072 (N-methyl-L-glutamic Acid)

3D Structure for CFc000043072 (N-methyl-L-glutamic Acid)