Mrv1652304032019092D          

 16 16  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 11 13  1  1  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 11 16  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0063628

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CC(C)C)(NC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1

> <INCHI_KEY>
GUKOKXKMWGOHJJ-NSHDSACASA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.273

> <EXACT_MASS>
207.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.943685695558262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-methyl-2-(phenylamino)pentanoic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.9597826110300747

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.549248400008102

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0692150649872905

> <JCHEM_PKA_STRONGEST_BASIC>
5.460873310669264

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
60.50390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-methyl-2-(phenylamino)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063628

> <GENERIC_NAME>
Phenyl-Leucine

$$$$