Mrv1652306031606342D          

 20 20  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043065

> <DATABASE_NAME>
chemdb

> <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

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.296

> <EXACT_MASS>
282.121571688

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.913136542683464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.034152077863056886

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8154714475006006

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2519088121378505

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000120096

> <JCHEM_POLAR_SURFACE_AREA>
111.87000000000002

> <JCHEM_REFRACTIVITY>
81.81309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
28861-00-9

$$$$