ChemFOnt: Showing chemical card for (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid (CFc000229508)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:16 UTC

Chemfont ID

CFc000229508

Molecule Identification

Common Name

(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid

Definition

(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionate	Generator
3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-(propylamino)propanoate	HMDB

Chemical Formula

C₂₄H₂₈N₂O₄

Average Molecular Weight

408.498

Monoisotopic Molecular Weight

408.20490739

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCNC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C24H28N2O4/c1-3-14-25-22(24(27)28)16-18-9-11-20(12-10-18)29-15-13-21-17(2)30-23(26-21)19-7-5-4-6-8-19/h4-12,22,25H,3,13-16H2,1-2H3,(H,27,28)

InChI Key

RDGUFKZGMLPVHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Phenyl-1,3-oxazole
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
2,4,5-trisubstituted 1,3-oxazole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Azole
Oxazole
Heteroaromatic compound
Amino acid
Organoheterocyclic compound
Azacycle
Secondary amine
Oxacycle
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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	0.014 g/L	ALOGPS
logP	3.33	ALOGPS
logP	1.97	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	10.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.38 m³·mol⁻¹	ChemAxon
Polarizability	46.61 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

HMDB0249974

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11242595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22229302

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid (CFc000229508)

MOL for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D MOL for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D SDF for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D-SDF for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

PDB for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D PDB for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

SMILES for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

INCHI for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

Structure for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)

3D Structure for CFc000229508 ((S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-propylamino-propionic acid)