ContaminantDB: L-Tyrosine, N-(aminocarbonyl)-3-methoxy-O,a-dimethyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:34:19 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043065

Identification

Common Name

L-Tyrosine, N-(aminocarbonyl)-3-methoxy-O,a-dimethyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3,4-Dimethoxyphenyl)-2-[(C-hydroxycarbonimidoyl)amino]-2-methylpropanoate	Generator

Chemical Formula

C₁₃H₁₈N₂O₅

Average Molecular Mass

282.296 g/mol

Monoisotopic Mass

282.122 g/mol

CAS Registry Number

28861-00-9

IUPAC Name

3-(3,4-dimethoxyphenyl)-2-[(C-hydroxycarbonimidoyl)amino]-2-methylpropanoic acid

Traditional Name

3-(3,4-dimethoxyphenyl)-2-(C-hydroxycarbonimidoylamino)-2-methylpropanoic acid

SMILES

COC1=C(OC)C=C(CC(C)(NC(O)=N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C13H18N2O5/c1-13(11(16)17,15-12(14)18)7-8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,16,17)(H3,14,15,18)

InChI Key

ZAWWRCDFZPMIQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-carbamoyl-alpha amino acids

Alternative Parents

Substituents

N-carbamoyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Urea
Carbonic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	0.52	ALOGPS
logP	-0.034	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.81 m³·mol⁻¹	ChemAxon
Polarizability	27.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001c-0190000000-489d5d22dd0bb76c4835	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-2790000000-0121d41a3c0652c03db8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3930000000-0b761bb845e012a53768	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-6090000000-11911a1bce33887fc2b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9240000000-fc347a2f7e53b4c18f12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-7a5d363f60ea235ae612	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

44181848

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

L-Tyrosine, N-(aminocarbonyl)-3-methoxy-O,a-dimethyl- (CHEM043065)

Structure for CHEM043065: L-Tyrosine, N-(aminocarbonyl)-3-methoxy-O,a-dimethyl-