ChemFOnt: Showing chemical card for 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (CFc000236802)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:37 UTC

Chemfont ID

CFc000236802

Molecule Identification

Common Name

2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

Definition

2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[1-[(2S)-2-[[4-[(e)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetate	Generator
2-{[1-(2-{[4-(n'-hydroxycarbamimidoyl)phenyl]formamido}propanoyl)piperidin-4-yl]oxy}acetate	HMDB

Chemical Formula

C₁₈H₂₄N₄O₆

Average Molecular Weight

392.412

Monoisotopic Molecular Weight

392.169584509

IUPAC Name

2-{[1-(2-{[4-(N'-hydroxycarbamimidoyl)phenyl]formamido}propanoyl)piperidin-4-yl]oxy}acetic acid

Traditional Name

{[1-(2-{[4-(N'-hydroxycarbamimidoyl)phenyl]formamido}propanoyl)piperidin-4-yl]oxy}acetic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C1=CC=C(C=C1)C(N)=NO)C(=O)N1CCC(CC1)OCC(O)=O

InChI Identifier

InChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)

InChI Key

IGVCMKIDNIJWLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

Substituents

Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-piperidine
Benzoyl
Piperidine
Amidoxime
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Amidine
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen 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	0.36 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	4.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	40.66 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

HMDB0257278

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

18538416

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (CFc000236802)

MOL for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D MOL for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D SDF for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D-SDF for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

PDB for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D PDB for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

SMILES for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

INCHI for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

Structure for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)

3D Structure for CFc000236802 (2-[1-[(2S)-2-[[4-[(E)-N'-Hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid)