ChemFOnt: Showing chemical card for (2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid (CFc000235297)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:52 UTC

Chemfont ID

CFc000235297

Molecule Identification

Common Name

(2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid

Definition

(2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Based on a literature review very few articles have been published on (2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,5S)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylate	Generator
2-Methyl-5-{4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl}-1,3-dioxane-2-carboxylate	HMDB
2-Methyl-c-5-(4-(5-methyl-2-(4-methylphenyl)-4-oxazolyl)butyl)-1,3-dioxane-R-2-carboxylic acid	HMDB

Chemical Formula

C₂₁H₂₇NO₅

Average Molecular Weight

373.449

Monoisotopic Molecular Weight

373.188922973

IUPAC Name

2-methyl-5-{4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl}-1,3-dioxane-2-carboxylic acid

Traditional Name

2-methyl-5-{4-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]butyl}-1,3-dioxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CCCCC2COC(C)(OC2)C(O)=O)N=C(O1)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24)

InChI Key

IMYPSTHZBIWMNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
2,4,5-trisubstituted 1,3-oxazole
Ketal
Toluene
Meta-dioxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.02 g/L	ALOGPS
logP	3.97	ALOGPS
logP	4.27	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	1.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.44 m³·mol⁻¹	ChemAxon
Polarizability	42.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0255772

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8123343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9947731

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid (CFc000235297)

MOL for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

3D MOL for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

3D SDF for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

3D-SDF for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

PDB for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

3D PDB for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

SMILES for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

INCHI for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

Structure for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)

3D Structure for CFc000235297 ((2s,5s)-2-Methyl-5-(4-(5-methyl-2-(p-tolyl)oxazol-4-yl)butyl)-1,3-dioxane-2-carboxylic acid)