Mrv0541 02241201212D          

 18 17  0  0  0  0            999 V2000
   14.1580   -8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3001   -8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1580   -7.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4435   -8.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3001   -7.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7291   -8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0146   -8.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5857   -8.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8725   -8.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0146   -9.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3015   -8.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5870   -8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0159   -8.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5870   -7.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8725   -7.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3015   -7.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8725   -6.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3015   -9.7020    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  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000482

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
SNCKGJWJABDZHI-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O5

> <MOLECULAR_WEIGHT>
260.2869

> <EXACT_MASS>
260.13722176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.646935458466956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-amino-4-carboxybutanamido)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-2.466342766307044

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.030165073227551

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9741753984556647

> <JCHEM_PKA_STRONGEST_BASIC>
9.312077121082574

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
62.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-amino-4-carboxybutanamido)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000482

> <GENERIC_NAME>
N-gamma-L-Glutamyl-L-isoleucine

$$$$