Mrv0541 02241201222D          

 16 16  0  0  0  0            999 V2000
   15.4657   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7512   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   -7.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7512   -9.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6078   -8.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   -9.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1802   -8.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1054   -7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4923   -7.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9339   -8.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2664   -9.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4859   -9.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8900   -7.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  1  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12  9  1  0  0  0  0
 12 15  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027947

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CC(N)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)

> <INCHI_KEY>
VTJUNIYRYIAIHF-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.2881

> <EXACT_MASS>
228.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.36939665215431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.8530815355440537

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.915475102661597

> <JCHEM_PKA_STRONGEST_BASIC>
8.425445457559618

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
59.15740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leu-pro

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027947

> <GENERIC_NAME>
L-Leucyl-L-proline

$$$$