ChemFOnt: Showing chemical card for N-Phenylacetyl pyroglutamic acid (CFc000040253)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:38 UTC

Chemfont ID

CFc000040253

Molecule Identification

Common Name

N-Phenylacetyl pyroglutamic acid

Definition

N-Phenylacetyl pyroglutamic acid belongs to the family of Phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Phenylacetyl pyroglutamate	Generator

Chemical Formula

C₁₄H₁₅NO₃

Average Molecular Weight

245.2738

Monoisotopic Molecular Weight

245.105193351

IUPAC Name

(5S)-5-acetyl-1-(2-phenylacetyl)pyrrolidin-2-one

Traditional Name

(5S)-5-acetyl-1-(2-phenylacetyl)pyrrolidin-2-one

CAS Registry Number

Not Available

SMILES

CC(=O)[C@@H]1CCC(=O)N1C(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H15NO3/c1-10(16)12-7-8-13(17)15(12)14(18)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-/m0/s1

InChI Key

ASNIYCYEXPHRFD-LBPRGKRZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
N-acylpyrrolidine
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Ketone
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059782)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.26	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	18.8	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.93 m³·mol⁻¹	ChemAxon
Polarizability	25.33 Å³	ChemAxon
Number of Rings	2	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

HMDB0059782

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202114

PDB ID

Not Available

ChEBI ID

89848

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Phenylacetyl pyroglutamic acid (CFc000040253)

MOL for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

3D MOL for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

3D SDF for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

3D-SDF for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

PDB for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

3D PDB for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

SMILES for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

INCHI for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

Structure for CFc000040253 (N-Phenylacetyl pyroglutamic acid)

3D Structure for CFc000040253 (N-Phenylacetyl pyroglutamic acid)