Mrv1652303071919452D          

  7  6  0  0  1  0            999 V2000
   21.3917  -14.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -13.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2496  -14.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -14.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5351  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207  -15.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061  -14.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB030143

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H](CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
QCHPKSFMDHPSNR-GSVOUGTGSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.435269853677193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-2.6306785728873137

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.17495406481514

> <JCHEM_PKA_STRONGEST_BASIC>
10.324199994995906

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
25.277300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-β-aminoisobutyric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030143

> <GENERIC_NAME>
(R)-3-amino-2-methylpropanoate

$$$$