ChemFOnt: Showing chemical card for (S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid (CFc000232516)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:45 UTC

Chemfont ID

CFc000232516

Molecule Identification

Common Name

(S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid

Definition

2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic 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 2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoate	Generator

Chemical Formula

C₃₀H₂₉N₃O₄

Average Molecular Weight

495.579

Monoisotopic Molecular Weight

495.215806426

IUPAC Name

2-[(2-benzoylphenyl)amino]-3-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)propanoic acid

Traditional Name

2-[(2-benzoylphenyl)amino]-3-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CN(CCOC1=CC=C(CC(NC2=CC=CC=C2C(=O)C2=CC=CC=C2)C(O)=O)C=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)

InChI Key

QTQMRBZOBKYXCG-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
Benzophenone
Diphenylmethane
Aryl-phenylketone
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Phenol ether
Phenoxy compound
Aryl ketone
Benzoyl
Dialkylarylamine
Aniline or substituted anilines
Phenylalkylamine
Aralkylamine
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Aminopyridine
Pyridine
Imidolactam
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Heteroaromatic compound
Ketone
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Secondary amine
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
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	0.0026 g/L	ALOGPS
logP	5.1	ALOGPS
logP	4.71	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	6.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	145.16 m³·mol⁻¹	ChemAxon
Polarizability	54.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252979

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3712224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4516886

PDB ID

Not Available

ChEBI ID

91548

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid (CFc000232516)

MOL for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

3D MOL for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

3D SDF for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

3D-SDF for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

PDB for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

3D PDB for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

SMILES for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

INCHI for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

Structure for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)

3D Structure for CFc000232516 ((S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid)