ChemFOnt: Showing chemical card for 2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid (CFc000229595)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:26 UTC

Chemfont ID

CFc000229595

Molecule Identification

Common Name

2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid

Definition

2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetate	Generator
2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]butan-2-yl}oxy)acetate	Generator
2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]butan-2-yl}oxy)acetic acid	Generator
(2-((3,5-Di-t-butyl-4-hydroxyphenyl)thio)-1-methylpropoxy)acetate	Generator

Chemical Formula

C₂₀H₃₂O₄S

Average Molecular Weight

368.53

Monoisotopic Molecular Weight

368.202130684

IUPAC Name

2-({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid

Traditional Name

({3-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]butan-2-yl}oxy)acetic acid

CAS Registry Number

Not Available

SMILES

CC(OCC(O)=O)C(C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C20H32O4S/c1-12(24-11-17(21)22)13(2)25-14-9-15(19(3,4)5)18(23)16(10-14)20(6,7)8/h9-10,12-13,23H,11H2,1-8H3,(H,21,22)

InChI Key

ADVNUIUADIXWMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aryl thioether
Thiophenol ether
Phenol
Alkylarylthioether
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	0.002 g/L	ALOGPS
logP	5.52	ALOGPS
logP	5.37	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.27 m³·mol⁻¹	ChemAxon
Polarizability	42.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250061

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20129666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14182684

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid (CFc000229595)

MOL for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

3D MOL for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

3D SDF for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

3D-SDF for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

PDB for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

3D PDB for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

SMILES for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

INCHI for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

Structure for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)

3D Structure for CFc000229595 (2-[[(1S,2R)-2-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylpropyl]oxy]acetic acid)