Mrv1652305271900142D          

 13 12  0  0  0  0            999 V2000
 2498.5185 2498.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.5185 2498.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2499.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9467 2498.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6607 2499.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2500.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8046 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0905 2498.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3765 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0905 2498.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9467 2498.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2496.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  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
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022228

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C[C@H](NC(=O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
DKEXFJVMVGETOO-LURJTMIESA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.398615174950535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.6937570967300966

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.950194400372812

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.893318016063013

> <JCHEM_PKA_STRONGEST_BASIC>
8.139582890263707

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
46.9744

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyl-L-leucine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022228

> <GENERIC_NAME>
Glycyl-L-leucine

$$$$