ChemFOnt: Showing chemical card for Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)- (CFc000233383)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:22 UTC

Chemfont ID

CFc000233383

Molecule Identification

Common Name

Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-

Definition

ACMC-20n4qu belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. ACMC-20n4qu is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₁N₃O₄

Average Molecular Weight

353.463

Monoisotopic Molecular Weight

353.23145649

IUPAC Name

3-(2-{2-oxo-3-[2-(piperidin-4-yl)ethyl]piperidin-1-yl}acetamido)butanoic acid

Traditional Name

3-(2-{2-oxo-3-[2-(piperidin-4-yl)ethyl]piperidin-1-yl}acetamido)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)=O)NC(=O)CN1CCCC(CCC2CCNCC2)C1=O

InChI Identifier

InChI=1S/C18H31N3O4/c1-13(11-17(23)24)20-16(22)12-21-10-2-3-15(18(21)25)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,22)(H,23,24)

InChI Key

SFFMYDBKYYBJRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Piperidinone
Heterocyclic fatty acid
Delta-lactam
Fatty acyl
Fatty acid
Piperidine
Tertiary carboxylic acid amide
Amino acid
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.52 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-2.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	10.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.92 m³·mol⁻¹	ChemAxon
Polarizability	39.39 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

Not Available

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

15186416

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)- (CFc000233383)

MOL for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

3D MOL for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

3D SDF for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

3D-SDF for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

PDB for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

3D PDB for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

SMILES for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

INCHI for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

Structure for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)

3D Structure for CFc000233383 (Butanoic acid, 3-((2-((3R)-2-oxo-3-(2-(4-piperidinyl)ethyl)-1-piperidinyl)acetyl)amino)-, (3R)-)