ChemFOnt: Showing chemical card for (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid (CFc000234437)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:18 UTC

Chemfont ID

CFc000234437

Molecule Identification

Common Name

(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid

Definition

(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetate	Generator

Chemical Formula

C₂₅H₂₆ClNO₆S

Average Molecular Weight

503.99

Monoisotopic Molecular Weight

503.1169364

IUPAC Name

2-{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

Traditional Name

{1-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene}acetic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(N1CCC(SCC(=O)C2=CC(OC)=CC=C2)C(C1)=CC(O)=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C25H26ClNO6S/c1-32-18-7-5-6-16(12-18)21(28)15-34-22-10-11-27(14-17(22)13-23(29)30)24(25(31)33-2)19-8-3-4-9-20(19)26/h3-9,12-13,22,24H,10-11,14-15H2,1-2H3,(H,29,30)

InChI Key

FNCOEMFSIDGTAR-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

Alkyl-phenylketone
Alpha-amino acid ester
Phenylketone
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Benzoyl
Anisole
Aralkylamine
Thia fatty acid
Halobenzene
Chlorobenzene
Alkyl aryl ether
Fatty acyl
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Methyl ester
Amino acid
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
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	0.0021 g/L	ALOGPS
logP	3.99	ALOGPS
logP	2.75	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	4.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.35 m³·mol⁻¹	ChemAxon
Polarizability	52.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254912

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57580165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75304408

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid (CFc000234437)

MOL for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D MOL for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D SDF for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D-SDF for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

PDB for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D PDB for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

SMILES for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

INCHI for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

Structure for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)

3D Structure for CFc000234437 ((Z)-2-((R)-1-((S)-1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl)-4-((2-(3-methoxyphenyl)-2-oxoethyl)thio)piperidin-3-ylidene)acetic acid)