ChemFOnt: Showing chemical card for N-Biotinyl-4-aminobenzoic acid (CFc000228370)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:12 UTC

Chemfont ID

CFc000228370

Molecule Identification

Common Name

N-Biotinyl-4-aminobenzoic acid

Definition

N-Biotinyl-4-aminobenzoic acid belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Based on a literature review very few articles have been published on N-Biotinyl-4-aminobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Biotinyl-4-aminobenzoate	Generator

Chemical Formula

C₁₇H₂₁N₃O₄S

Average Molecular Weight

363.43

Monoisotopic Molecular Weight

363.125277342

IUPAC Name

4-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanamido)benzoic acid

Traditional Name

4-(5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanamido)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC=C(NC(=O)CCCCC2SCC3NC(=O)NC23)C=C1

InChI Identifier

InChI=1S/C17H21N3O4S/c21-14(18-11-7-5-10(6-8-11)16(22)23)4-2-1-3-13-15-12(9-25-13)19-17(24)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H,22,23)(H2,19,20,24)

InChI Key

PVMDAMXGKHIMSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Biotin and derivatives

Sub Class

Not Available

Direct Parent

Biotin and derivatives

Alternative Parents

Substituents

Biotin_derivative
Acylaminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
Thienoimidazolidine
N-arylamide
Monocyclic benzene moiety
Fatty amide
Imidazolidinone
Fatty acyl
Benzenoid
Thiolane
Thiophene
Imidazolidine
Urea
Secondary carboxylic acid amide
Carboxamide group
Dialkylthioether
Thioether
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.037 g/L	ALOGPS
logP	0.82	ALOGPS
logP	1.41	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.58 m³·mol⁻¹	ChemAxon
Polarizability	38.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0248835

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2499402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3249066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Biotinyl-4-aminobenzoic acid (CFc000228370)

MOL for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

3D MOL for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

3D SDF for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

3D-SDF for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

PDB for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

3D PDB for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

SMILES for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

INCHI for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

Structure for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)

3D Structure for CFc000228370 (N-Biotinyl-4-aminobenzoic acid)