ChemFOnt: Showing chemical card for (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid (CFc000239188)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:03 UTC

Chemfont ID

CFc000239188

Molecule Identification

Common Name

(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid

Definition

(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid belongs to the class of organic compounds known as n-benzylbenzamides. N-benzylbenzamides are compounds containing a benzamide moiety that is N-linked to a benzyl group. Based on a literature review very few articles have been published on (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoate	Generator
2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}-C-hydroxycarbonimidoyl)-4-methoxyphenyl]methyl}butanoate	HMDB

Chemical Formula

C₂₆H₂₆FNO₅

Average Molecular Weight

451.494

Monoisotopic Molecular Weight

451.179501104

IUPAC Name

2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}carbamoyl)-4-methoxyphenyl]methyl}butanoic acid

Traditional Name

2-{[3-({[4-(4-fluorophenoxy)phenyl]methyl}carbamoyl)-4-methoxyphenyl]methyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(CC1=CC(C(=O)NCC2=CC=C(OC3=CC=C(F)C=C3)C=C2)=C(OC)C=C1)C(O)=O

InChI Identifier

InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)

InChI Key

VRHOBXXCNBZJRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylbenzamides. N-benzylbenzamides are compounds containing a benzamide moiety that is N-linked to a benzyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

N-benzylbenzamides

Alternative Parents

Substituents

N-benzylbenzamide
Diphenylether
3-phenylpropanoic-acid
Diaryl ether
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00052 g/L	ALOGPS
logP	4.65	ALOGPS
logP	5.33	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.65 m³·mol⁻¹	ChemAxon
Polarizability	47.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0259671

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8131079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9955469

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid (CFc000239188)

MOL for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D MOL for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D SDF for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D-SDF for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

PDB for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D PDB for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

SMILES for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

INCHI for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

Structure for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)

3D Structure for CFc000239188 ((2S)-2-((3-((4-(4-Fluorophenoxy)phenyl)methylcarbamoyl)-4-methoxy-phenyl)methyl)butanoic acid)