ChemFOnt: Showing chemical card for (2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid (CFc000227412)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:27 UTC

Chemfont ID

CFc000227412

Molecule Identification

Common Name

(2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid

Definition

(2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoate	Generator

Chemical Formula

C₂₇H₄₁NO₄

Average Molecular Weight

443.628

Monoisotopic Molecular Weight

443.303558804

IUPAC Name

3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienamido)propanoic acid

Traditional Name

3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C27H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h6-7,9-10,18-21,25,29H,2-5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)

InChI Key

KKUHRHHCDFHCIB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0003 g/L	ALOGPS
logP	7.14	ALOGPS
logP	7.24	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	132.42 m³·mol⁻¹	ChemAxon
Polarizability	53.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247877

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

78420007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid (CFc000227412)

MOL for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

3D MOL for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

3D SDF for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

3D-SDF for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

PDB for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

3D PDB for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

SMILES for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

INCHI for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

Structure for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)

3D Structure for CFc000227412 ((2S)-3-(4-Hydroxyphenyl)-2-(octadeca-9,12-dienoylamino)propanoic acid)