ContaminantDB: metabolite M1 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 10:52:38 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043398

Identification

Common Name

metabolite M1 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-[(2,6-Dimethylphenyl)(1-methoxy-1-oxopropan-2-yl)carbamoyl]acetate	Generator

Chemical Formula

C₁₅H₁₉NO₅

Average Molecular Mass

293.319 g/mol

Monoisotopic Mass

293.126 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[(2,6-dimethylphenyl)(1-methoxy-1-oxopropan-2-yl)carbamoyl]acetic acid

Traditional Name

2-[(2,6-dimethylphenyl)(1-methoxy-1-oxopropan-2-yl)carbamoyl]acetic acid

SMILES

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

InChI Identifier

InChI=1S/C15H19NO5/c1-9-6-5-7-10(2)14(9)16(11(3)15(20)21-4)12(17)8-13(18)19/h5-7,11H,8H2,1-4H3,(H,18,19)

InChI Key

IRTDHGMDHHAJIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alanine or derivatives
Anilide
Xylene
M-xylene
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Benzenoid
Methyl ester
Tertiary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Carboxylic acid
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen 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	0.52 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.19	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	75.81 m³·mol⁻¹	ChemAxon
Polarizability	29.22 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	splash10-004i-0090000000-5c1e8c7e890eb03597d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-4490000000-41a65eeac0a79347c4ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-3900000000-6e2aa2ca96d2b4125823	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-0db4687e48574d3c233a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066s-1190000000-a7574e999f7765120ffa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9840000000-5984d5ff70edbe627aba	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

13456437

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 M1 of Benalaxyl-M (CHEM043398)

Structure for CHEM043398: metabolite M1 of Benalaxyl-M