ContaminantDB: metabolite M2 of Benalaxyl-M

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:52:40 UTC

Update Date

2026-03-26 20:30:13 UTC

Accession Number

CHEM043399

Identification

Common Name

metabolite M2 of Benalaxyl-M

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-Carboxy-N-(2,6-dimethylphenyl)acetamido]propanoate	Generator

Chemical Formula

C₁₄H₁₇NO₅

Average Molecular Mass

279.292 g/mol

Monoisotopic Mass

279.111 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[2-carboxy-N-(2,6-dimethylphenyl)acetamido]propanoic acid

Traditional Name

2-[2-carboxy-N-(2,6-dimethylphenyl)acetamido]propanoic acid

SMILES

CC(N(C(=O)CC(O)=O)C1=C(C)C=CC=C1C)C(O)=O

InChI Identifier

InChI=1S/C14H17NO5/c1-8-5-4-6-9(2)13(8)15(10(3)14(19)20)11(16)7-12(17)18/h4-6,10H,7H2,1-3H3,(H,17,18)(H,19,20)

InChI Key

ZBHHMKQJXLOKMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Alanine or derivatives
Anilide
Xylene
M-xylene
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.16 g/L	ALOGPS
logP	1.26	ALOGPS
logP	2.04	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.04 m³·mol⁻¹	ChemAxon
Polarizability	27.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0190000000-f371d076a95b1aa21225	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bu1-3890000000-4b1cd18d98e384d54bc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-3900000000-8cb2ac40267ec7bcc9c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0090000000-79c0313150acf2e582b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-2490000000-5211fc8764a59468c58e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9700000000-c472d01b02a1fc8aef24	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

13456436

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

metabolite M2 of Benalaxyl-M (CHEM043399)

Structure for CHEM043399: metabolite M2 of Benalaxyl-M