Mrv1652304062014222D          

 17 17  0  0  0  0            999 V2000
    1.4289   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB112109

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
HPYDSVWYXXKHRD-VIFPVBQESA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.76010787000185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-2.596497657952923

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.518648414519804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5147773710925465

> <JCHEM_PKA_STRONGEST_BASIC>
8.020997917844086

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
59.9007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112109

> <GENERIC_NAME>
Tyrosylglycine

$$$$