ChemFOnt: Showing chemical card for 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid (CFc000232262)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:18 UTC

Chemfont ID

CFc000232262

Molecule Identification

Common Name

6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid

Definition

6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinate	Generator

Chemical Formula

C₂₆H₂₈N₂O₆

Average Molecular Weight

464.518

Monoisotopic Molecular Weight

464.19473663

IUPAC Name

6-{3-[(1-methoxypropan-2-yl)oxy]-5-[(1-phenylpropan-2-yl)oxy]benzamido}pyridine-3-carboxylic acid

Traditional Name

6-{3-[(1-methoxypropan-2-yl)oxy]-5-[(1-phenylpropan-2-yl)oxy]benzamido}pyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COCC(C)OC1=CC(=CC(OC(C)CC2=CC=CC=C2)=C1)C(=O)NC1=NC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29)

InChI Key

OCBMECSFDVUYQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Phenylpropane
Benzoic acid or derivatives
Benzamide
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Imidolactam
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	0.0025 g/L	ALOGPS
logP	4.12	ALOGPS
logP	4.58	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	0.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129.18 m³·mol⁻¹	ChemAxon
Polarizability	50.17 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

HMDB0252733

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72387997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67489807

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid (CFc000232262)

MOL for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

3D MOL for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

3D SDF for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

3D-SDF for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

PDB for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

3D PDB for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

SMILES for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

INCHI for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

Structure for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)

3D Structure for CFc000232262 (6-(3-((S)-1-Methoxypropan-2-yloxy)-5-((S)-1-phenylpropan-2-yloxy)benzamido)nicotinic acid)