Mrv1652304062013562D          

 21 21  0  0  0  0            999 V2000
    5.5583   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -5.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -3.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -5.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -5.5736    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  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063972

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(N)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)

> <INCHI_KEY>
LHSGPCFBGJHPCY-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4

> <MOLECULAR_WEIGHT>
294.3462

> <EXACT_MASS>
294.157957202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.58229497351555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-4-methylpentanamido)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.7728872812791034

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.539950464362905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.665363764828731

> <JCHEM_PKA_STRONGEST_BASIC>
8.397253061030025

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
78.0682

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leu-tyr

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063972

> <GENERIC_NAME>
Leucyl-Tyrosine

$$$$