Mrv1652304062013202D          

 18 18  0  0  0  0            999 V2000
 2501.0696 2500.6131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0696 2499.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7902 2499.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5047 2499.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7902 2498.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.0758 2498.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5047 2498.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3551 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4952 2499.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7840 2501.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4985 2500.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7840 2501.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6407 2500.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9263 2501.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2117 2500.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2117 2499.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9262 2499.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6407 2499.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16  9  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB111756

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1

> <INCHI_KEY>
ALZVPLKYDKJKQU-XVKPBYJWSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.27

> <EXACT_MASS>
252.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.023759334357266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-2.02696121812114

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.53666580795475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4752877318901283

> <JCHEM_PKA_STRONGEST_BASIC>
8.356536681322039

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
64.39460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111756

> <GENERIC_NAME>
Alanyltyrosine

$$$$