ChemFOnt: Showing chemical card for 2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)- (CFc000223922)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:58 UTC

Chemfont ID

CFc000223922

Molecule Identification

Common Name

2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-

Definition

AD 20, also known as AD-20, belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on AD 20.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
AD-20	MeSH
N-(2-Methoxyphenylacetyl)dehydroalanine	MeSH

Chemical Formula

C₁₂H₁₃NO₄

Average Molecular Weight

235.239

Monoisotopic Molecular Weight

235.084457903

IUPAC Name

2-[2-(2-methoxyphenyl)acetamido]prop-2-enoic acid

Traditional Name

2-[2-(2-methoxyphenyl)acetamido]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1CC(=O)NC(=C)C(O)=O

InChI Identifier

InChI=1S/C12H13NO4/c1-8(12(15)16)13-11(14)7-9-5-3-4-6-10(9)17-2/h3-6H,1,7H2,2H3,(H,13,14)(H,15,16)

InChI Key

JJLSSLSXTRMIGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Phenylacetamide
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
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	0.55 g/L	ALOGPS
logP	1.69	ALOGPS
logP	0.87	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.55 m³·mol⁻¹	ChemAxon
Polarizability	23.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244386

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

140234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

AD 20

METLIN ID

Not Available

PubChem Compound

159468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)- (CFc000223922)

MOL for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

3D MOL for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

3D SDF for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

3D-SDF for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

PDB for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

3D PDB for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

SMILES for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

INCHI for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

Structure for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)

3D Structure for CFc000223922 (2-Propenoic acid, 2-(((2-methoxyphenyl)acetyl)amino)-)