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200630-46-2 molecular structure
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(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

ChemBase ID: 109719
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
COc1cc(C[C@H](N)C(=O)O)ccc1O
Canonical SMILES:
COc1cc(ccc1O)C[C@@H](C(=O)O)N
InChI:
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKey:
PFDUUKDQEHURQC-ZETCQYMHSA-N

Cite this record

CBID:109719 http://www.chembase.cn/molecule-109719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
IUPAC Traditional name
3-methoxytyrosine
Synonyms
3-METHOXY-L-TYROSINE
4-Hydroxy-3-methoxy-L-phenylalanine
L-3-O-Methyl-DOPA
3-Methoxy-L-tyrosine monohydrate
CAS Number
200630-46-2
300-48-1
MDL Number
MFCD00150495
PubChem SID
162089237
24896916
PubChem CID
9307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P -1.646272  Molar Refractivity 53.5604 cm3
Polarizability 21.057919 Å3 Polar Surface Area 92.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 1.7533966  H Acceptors
H Donor LogD (pH = 5.5) -1.6461834 
LogD (pH = 7.4) -1.6509163 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212326 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M4255 external link
Biochem/physiol Actions
3-Methoxy-L-tyrosine is a metabolite of L-Dopa.
The major metabolite of L-DOPA via catechol O-methyltransferase (COMT). 3-methoxy-L-tyrosine is neither a substrate for nor an inhibitor of L-amino acid decarboxylase activity. Inhibition of COMT enhances the anti-Parkinson activity of L-DOPA.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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