ChemFOnt: Showing chemical card for 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CFc000223995)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:06 UTC

Chemfont ID

CFc000223995

Molecule Identification

Common Name

3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid

Definition

3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid, also known as imidaprilat, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylate	Generator
3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylate	HMDB
Imidaprilat, (4S-(3(R(r)),4R))-isomer	HMDB
Imidaprilat	HMDB
Imidaprilat hydrochloride, (4S-(3(r(r)),4R*))	HMDB
Imidaprilat hydrochloride, (4S-(3(s(r)),4R*))-isomer	HMDB
Imidaprilat, monosodium salt, (4S-(3(r(r)),4R*))-isomer	HMDB
3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid	MeSH

Chemical Formula

C₁₈H₂₃N₃O₆

Average Molecular Weight

377.397

Monoisotopic Molecular Weight

377.158685473

IUPAC Name

3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid

Traditional Name

3-{2-[(1-carboxy-3-phenylpropyl)amino]propanoyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(NC(CCC1=CC=CC=C1)C(O)=O)C(=O)N1C(CN(C)C1=O)C(O)=O

InChI Identifier

InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)

InChI Key

VFAVNRVDTAPBNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid amide
Alpha-amino acid
Alpha-amino acid or derivatives
N-acyl urea
Aralkylamine
Ureide
Imidazolidinone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Dicarboximide
Imidazolidine
Urea
Amino acid
Amino acid or derivatives
Carbonic acid derivative
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Amine
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	1.06 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-1.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.25 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.69 m³·mol⁻¹	ChemAxon
Polarizability	37.86 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

HMDB0244459

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129109

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid (CFc000223995)

MOL for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D MOL for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D SDF for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D-SDF for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

PDB for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D PDB for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

SMILES for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

INCHI for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

Structure for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)

3D Structure for CFc000223995 (3-(2-(N-(1-Carboxy-3-phenylpropyl)amino)propionyl)-1-methyl-2-oxoimidazolidine-4-carboxylic acid)