Mrv1652304062013552D          

 13 12  0  0  0  0            999 V2000
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063964

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(N)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)

> <INCHI_KEY>
LESXFEZIFXFIQR-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.85082207281701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-4-methylpentanamido)acetic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.6945624050895023

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.57992959568507

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.943141047562978

> <JCHEM_PKA_STRONGEST_BASIC>
8.432928972237919

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
46.9744

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-amino-4-methylpentanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063964

> <GENERIC_NAME>
Leucyl-Glycine

$$$$