Mrv1652305271900172D          

 16 15  0  0  1  0            999 V2000
   11.3107   -9.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -8.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5482   -7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3732   -7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107   -8.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982   -8.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357   -6.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8982   -7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7857   -8.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5482   -5.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107   -6.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732   -7.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6108   -8.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3732   -8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1357   -5.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3732   -5.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  7  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022204

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CC(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO5/c1-6(2)5-8(12)11-7(10(15)16)3-4-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
HCVIJONZMYVLAW-ZETCQYMHSA-N

> <FORMULA>
C10H17NO5

> <MOLECULAR_WEIGHT>
231.2457

> <EXACT_MASS>
231.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.33075369813675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-methylbutanamido)pentanedioic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.3191081916666665

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.557318681156051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.723007734504288

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3837963217706424

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
54.50800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovalerylglutamic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022204

> <GENERIC_NAME>
Isovalerylglutamic acid

$$$$