Ketcher 05171818462D 1   1.00000     0.00000     0

 17 17  0     1  0            999 V2000
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   11.6301  -10.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8979  -11.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4961  -11.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1660  -14.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2641  -12.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621  -11.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0     0  0
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  8  9  1  0     0  0
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  8 14  1  0     0  0
  8 15  1  1     0  0
 10 16  1  0     0  0
 16 17  1  0     0  0
M  END
> <ID>
CHEBI:94761

> <NAME>
alpha-methyl-L-dopa ethyl ester

> <DEFINITION>
The ethyl ester of α-methyl-L-dopa.

> <STAR>
3

> <SYNONYM>
Methyl-L-dopa ethyl ester; ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate; alpha-Methyldopa ethyl ester; (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid ethyl ester

> <IUPAC_NAME>
ethyl 3-hydroxy-alpha-methyl-L-tyrosinate

> <FORMULA>
C12H17NO4

> <MASS>
239.268

> <MONOISOTOPIC_MASS>
239.11576

> <CHARGE>
0

> <SMILES>
C1=C(O)C(=CC(C[C@](C(=O)OCC)(C)N)=C1)O

> <INCHI>
InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1

> <INCHIKEY>
SVEBYYWCXTVYCR-LBPRGKRZSA-N

> <CAS_REGISTRY_NUMBER>
6014-30-8

> <REAXYS_REGISTRY_NUMBER>
2943290

> <LINCS_ACCESSION>
LSM-5885

> <PUBMED_CITATION>
29438107

$$$$