Mrv1652305271900232D          

  8  7  0  0  0  0            999 V2000
   14.9052   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7302   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427   -8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4927   -6.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427   -6.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4927   -8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9052   -6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3177   -8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022865

> <DATABASE_NAME>
foodb

> <SMILES>
CNC(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)

> <INCHI_KEY>
DLAMVQGYEVKIRE-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.269741695022121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(methylamino)propanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.1847592378162437

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.231033883397015

> <JCHEM_PKA_STRONGEST_BASIC>
10.522879122243074

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
29.9852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)isobutyric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022865

> <GENERIC_NAME>
N-Methyl-alpha-aminoisobutyric acid

$$$$