Mrv0541 02241201222D          

 18 17  0  0  0  0            999 V2000
   14.1949   -7.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3475   -7.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1949   -7.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4915   -8.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3475   -7.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7767   -7.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0622   -8.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330   -8.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9096   -8.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0623   -9.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388   -8.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6241   -7.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389   -9.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6241   -7.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388   -6.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0533   -7.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3388   -5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0533   -8.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011171

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CC(NC(=O)CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
MYFMARDICOWMQP-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O5

> <MOLECULAR_WEIGHT>
260.2869

> <EXACT_MASS>
260.13722176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.536267269584627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-amino-4-carboxybutanamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-2.534178096526913

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.033439386207735

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.784272490667166

> <JCHEM_PKA_STRONGEST_BASIC>
9.312079678856081

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
62.258700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-amino-4-carboxybutanamido)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011171

> <GENERIC_NAME>
L-gamma-glutamyl-L-leucine

$$$$