5231552
  -OEChem-10061700173D

 27 26  0     1  0  0  0  0  0999 V2000
    0.1625    1.9132    0.7096 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0747    1.3609   -1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    0.7521    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -0.6810    0.8607 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.8201    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219   -0.3685    0.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5804   -0.7014    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.5087   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.7500    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    1.1152   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524   -0.3679    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -1.4438   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.2485    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -1.8695    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.9862   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -1.1266    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.6771    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -0.1515    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.0584   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -2.5340   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -1.5664   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.4034    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    1.1541   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    0.8000   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -0.9926   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -1.9947   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -2.1264   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DB13226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WXNXCEHXYPACJF-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
WXNXCEHXYPACJF-UHFFFAOYSA-N

> <FORMULA>
C8H15NO3

> <MOLECULAR_WEIGHT>
173.212

> <EXACT_MASS>
173.105193347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.287708996706048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.4942454446666666

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.926251046208598

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201761860375146

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8006810230093562

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
43.614700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylleucine

> <JCHEM_VEBER_RULE>
0

$$$$