Mrv0541 02251208172D          

 14 13  0  0  0  0            999 V2000
   10.5388  -11.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -12.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -12.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953  -15.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -12.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967  -14.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533  -13.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029292

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(CCC)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
QBKXUUNBNHZZPK-UHFFFAOYSA-N

> <FORMULA>
C10H19NO3

> <MOLECULAR_WEIGHT>
201.2628

> <EXACT_MASS>
201.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.340579141619905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-propylpentanamido)acetic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6931678313333332

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.066206063417628

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3839024024178315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24291664998014262

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
53.052600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-propylpentanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029292

> <GENERIC_NAME>
Valproylglycine

$$$$