Showing Compound L-Tyrosine ethyl ester hydrochloride (FDB000445)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:34 UTC

Update date

2018-05-28 23:01:41 UTC

Primary ID

FDB000445

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-Tyrosine ethyl ester hydrochloride

Description

DL-Tyrosine ethyl ester hydrochloride 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 a significant number of articles have been published on DL-Tyrosine ethyl ester hydrochloride.

CAS Number

4089-07-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
L-Tyrosine ethyl ester hydrochloride	manual
L-tyrosine, ethyl ester, hydrochloride	biospider

Predicted Properties

Property	Value	Source
logP	1.28	ChemAxon
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	6.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.61 m³·mol⁻¹	ChemAxon
Polarizability	22.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H16ClNO3

IUPAC name

ethyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

InChI Identifier

InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H

InChI Key

BQULAXAVRFIAHN-UHFFFAOYSA-N

Isomeric SMILES

Cl.CCOC(=O)C(N)CC1=CC=C(O)C=C1

Average Molecular Weight

245.703

Monoisotopic Molecular Weight

245.08187109

Classification

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
Alpha-amino acid ester
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Hydrochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Mp 166°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

24182474

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

BCN92-M:BCJ78-S

EAFUS ID

3790

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound L-Tyrosine ethyl ester hydrochloride (FDB000445)

Structure for FDB000445 (L-Tyrosine ethyl ester hydrochloride)