Mrv1652304062013002D          

 20 20  0  0  0  0            999 V2000
 9995.9486 9996.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6626 9996.5852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6626 9995.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3869 9995.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1008 9995.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3869 9994.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.6708 9994.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9569 9994.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2421 9994.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9569 9995.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1008 9994.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3786 9996.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0926 9996.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3786 9997.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2339 9996.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5198 9996.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8055 9996.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8054 9995.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5197 9995.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2340 9995.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096051

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1

> <INCHI_KEY>
KFKWRHQBZQICHA-STQMWFEESA-N

> <FORMULA>
C15H22N2O3

> <MOLECULAR_WEIGHT>
278.352

> <EXACT_MASS>
278.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42677125064617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.46947635194879256

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.737269551274156

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9469115952661666

> <JCHEM_PKA_STRONGEST_BASIC>
8.432596068138574

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
76.08730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096051

> <GENERIC_NAME>
Leucylphenylalanine

$$$$