ChemFOnt: Showing chemical card for 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CFc000233324)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:15 UTC

Chemfont ID

CFc000233324

Molecule Identification

Common Name

3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

Definition

3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid, also known as debio 0719, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoate	Generator
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulphanyl]propanoate	Generator
3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulphanyl]propanoic acid	Generator
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl amino)-3-methyl-5-isoxazolyl) benzylsulfanyl) propanoic acid	HMDB
Debio 0719	HMDB

Chemical Formula

C₂₃H₂₃ClN₂O₅S

Average Molecular Weight

474.96

Monoisotopic Molecular Weight

474.1016207

IUPAC Name

3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

Traditional Name

3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(OC(=O)NC1=C(ON=C1C)C1=CC=C(CSCCC(O)=O)C=C1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)

InChI Key

LLIFMNUXGDHTRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
Isoxazole
Carbamic acid ester
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Thioether
Dialkylthioether
Sulfenyl compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
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	0.0079 g/L	ALOGPS
logP	4.46	ALOGPS
logP	5.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	0.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	125.76 m³·mol⁻¹	ChemAxon
Polarizability	47.98 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

HMDB0253798

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8543110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10367662

PDB ID

Not Available

ChEBI ID

91194

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid (CFc000233324)

MOL for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D MOL for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D SDF for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D-SDF for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

PDB for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D PDB for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

SMILES for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

INCHI for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

Structure for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)

3D Structure for CFc000233324 (3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid)