Marvin  02290809272D          

 16 16  0  0  0  0            999 V2000
    5.8971    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6119   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    0.2868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.1257    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6127   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127   -3.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127   -2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3271   -2.1870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0416   -2.5995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 15 12  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <ID>
CHEBI:48495

> <NAME>
methyl 4-nitrophenylalaninate

> <DEFINITION>
A phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring.

> <STAR>
3

> <SYNONYM>
methyl 2-amino-3-(4-nitrophenyl)propanoate

> <IUPAC_NAME>
methyl 4-nitrophenylalaninate

> <FORMULA>
C10H12N2O4

> <MASS>
224.21336

> <MONOISOTOPIC_MASS>
224.07971

> <CHARGE>
0

> <SMILES>
COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3

> <INCHIKEY>
FUFUQQWIXMPZFU-UHFFFAOYSA-N

$$$$