ChemFOnt: Showing chemical card for Penilloic acid (CFc000235761)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:43 UTC

Chemfont ID

CFc000235761

Molecule Identification

Common Name

Penilloic acid

Definition

2-{[(1-hydroxy-2-phenylethylidene)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 2-{[(1-hydroxy-2-phenylethylidene)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(1-hydroxy-2-phenylethylidene)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate	Generator
Penilloate	Generator
5,5-Dimethyl-2-(((phenylacetyl)amino)methyl)-1,3-thiazolidine-4-carboxylic acid	MeSH
Benzylpenilloic acid	MeSH

Chemical Formula

C₁₅H₂₀N₂O₃S

Average Molecular Weight

308.4

Monoisotopic Molecular Weight

308.119463686

IUPAC Name

5,5-dimethyl-2-[(2-phenylacetamido)methyl]-1,3-thiazolidine-4-carboxylic acid

Traditional Name

5,5-dimethyl-2-[(2-phenylacetamido)methyl]-1,3-thiazolidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)SC(CNC(=O)CC2=CC=CC=C2)NC1C(O)=O

InChI Identifier

InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)

InChI Key

LRWFMQCGNBOTQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Phenylacetamide
Monocyclic benzene moiety
Benzenoid
Thiazolidine
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Thioether
Hemithioaminal
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Amine
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	0.048 g/L	ALOGPS
logP	0.5	ALOGPS
logP	-0.78	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.78 m³·mol⁻¹	ChemAxon
Polarizability	32.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256237

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

223828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Penilloic acid (CFc000235761)

MOL for CFc000235761 (Penilloic acid)

3D MOL for CFc000235761 (Penilloic acid)

3D SDF for CFc000235761 (Penilloic acid)

3D-SDF for CFc000235761 (Penilloic acid)

PDB for CFc000235761 (Penilloic acid)

3D PDB for CFc000235761 (Penilloic acid)

SMILES for CFc000235761 (Penilloic acid)

INCHI for CFc000235761 (Penilloic acid)

Structure for CFc000235761 (Penilloic acid)

3D Structure for CFc000235761 (Penilloic acid)