(5)-Methyl L-glutamate (CED0003759)

Record Information

Version

1.0

Creation Date

2016-05-22 05:32:28 UTC

Update Date

2026-05-20 17:20:09 UTC

Accession Number

CHEM018797

Identification

Common Name

(5)-Methyl L-glutamate

Class

Small Molecule

Description

(5)-Methyl L-glutamate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C6H11NO4 and an average molecular weight of 161.16 g/mol. It has been identified in one recorded source: indoor air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
L-Glutamate 5-methyl ester	Generator
PGMGT	MeSH
Poly-gamma-methylglutamic acid	MeSH
Poly(gamma-methyl L-glutamate)	MeSH
Poly-gamma-methylglutamate	MeSH
PMLG Polymer	MeSH
Poly(gamma-methyl-L-glutamate)	MeSH
(2S)-2-Amino-5-methoxy-5-oxopentanoate	Generator
(2S)-2-Amino-5-methoxy-5-oxo-pentanoic acid	HMDB
(S)-2-Aminopentanedioic acid 5-methyl ester	HMDB
(S)-Glutamic acid 5-methyl ester	HMDB
4(S)-Carboxy-4-aminobutanoic acid methyl ester	HMDB
5-Methyl L-glutamate	HMDB
Glutamate gamma-methyl ester	HMDB
Glutamate γ-methyl ester	HMDB
Glutamic acid 5-methyl ester	HMDB
L-Glutamic acid gamma-methyl ester	HMDB
L-Glutamic acid γ-methyl ester	HMDB
gamma-Methyl (S)-glutamate	HMDB
gamma-Methyl L-glutamate	HMDB
γ-Methyl (S)-glutamate	HMDB
γ-Methyl L-glutamate	HMDB

Chemical Formula

C₆H₁₁NO₄

Average Molecular Mass

161.156 g/mol

Monoisotopic Mass

161.069 g/mol

CAS Registry Number

1499-55-4

IUPAC Name

(2S)-2-amino-5-methoxy-5-oxopentanoic acid

Traditional Name

(2S)-2-amino-5-methoxy-5-oxopentanoic acid

SMILES

[H][C@](N)(CCC(=O)OC)C(O)=O

InChI Identifier

InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

InChI Key

ZGEYCCHDTIDZAE-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
Fatty acid ester
Fatty acid methyl ester
Dicarboxylic acid or derivatives
Fatty acyl
Methyl ester
Carboxylic acid ester
Amino acid
Carboxylic acid
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	105 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	36.06 m³·mol⁻¹	ChemAxon
Polarizability	15.51 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ai-2900000000-e25e7bd0169fa84c265a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9700000000-b2707dfbecef89dccc36	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-ef9d7dadc9a20b25c7b7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-9ca60a4a29b53180d21f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-3900000000-deb73cb97bd1b4d6f62d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ec-9200000000-e28dba9ace5235f5f94d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01tc-1900000000-7ba8da19d1ca271d51a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gx3-6900000000-437a04a8632b8b96a54c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-60f58cdb95258ba389a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02u9-5900000000-2d2de75bccd5007f24e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lj-9100000000-fac61cb106b5271040ea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-677484e9a6c9c097bacc	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6084.0	Log mg/kg	[3400:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
490		Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	0.389246
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	0.778492
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	1.47914
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	1.40129
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	0.856341
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	2.25763
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	6.07224
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	0.622794
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	0.934191
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	0.700643
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	0.467095
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	0.622794
Click to view 3D structure	Metabotropic glutamate receptor 8	O00222	Humans	Predicted (SEA)	1.86838
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	7.16213
Click to view 3D structure	Metabotropic glutamate receptor 1	P23385	Rattus norvegicus	Predicted (SEA)	3.89246
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	2.72472
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	0.934191
Click to view 3D structure	Arginase-2, mitochondrial	P78540	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	2.49118
Click to view 3D structure	Glutathionylspermidine synthase	P90518	Crithidia fasciculata	Predicted (SEA)	3.11397