ChemFOnt: Showing chemical card for (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid (CFc000229408)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:05 UTC

Chemfont ID

CFc000229408

Molecule Identification

Common Name

(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid

Definition

(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonate	Generator
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid	MeSH

Chemical Formula

C₁₆H₁₈N₅O₃P

Average Molecular Weight

359.326

Monoisotopic Molecular Weight

359.114726458

IUPAC Name

{[(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methyl}phosphonic acid

Traditional Name

[(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methylphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1

InChI Identifier

InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)

InChI Key

UUMKQZVEZSXWBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Amphetamine or derivatives
Azole
Organophosphonic acid
Organophosphonic acid derivative
Tetrazole
Heteroaromatic compound
Secondary amine
Organoheterocyclic compound
Azacycle
Amine
Organophosphorus compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	0.52 g/L	ALOGPS
logP	0.8	ALOGPS
logP	1.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-0.55	ChemAxon
pKa (Strongest Basic)	4.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.59 m³·mol⁻¹	ChemAxon
Polarizability	35.54 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

HMDB0249874

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14136257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19427695

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid (CFc000229408)

MOL for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D MOL for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D SDF for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D-SDF for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

PDB for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D PDB for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

SMILES for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

INCHI for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

Structure for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D Structure for CFc000229408 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)