Mrv1652303081900032D          

 16 16  0  0  0  0            999 V2000
 2500.3943 2500.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6794 2500.8386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9585 2500.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2435 2500.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5227 2500.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2435 2501.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6794 2501.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1091 2500.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7625 2499.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4771 2499.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7625 2500.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3766 2499.5898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.7091 2499.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9641 2498.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7891 2498.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0440 2499.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 16  9  1  6  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011175

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(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)/t8-,9-/m0/s1

> <INCHI_KEY>
VTJUNIYRYIAIHF-IUCAKERBSA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.292

> <EXACT_MASS>
228.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.34319228027559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-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>
59.15740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011175

> <GENERIC_NAME>
L-leucyl-L-proline

$$$$