Mrv1652305261923562D          

  7  6  0  0  0  0            999 V2000
   13.9949   -9.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2805   -8.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370   -9.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659   -9.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8515   -8.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659  -10.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2805   -8.8954    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  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003911

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
QCHPKSFMDHPSNR-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.42014399884362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
25.2773

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003911

> <GENERIC_NAME>
3-Aminoisobutanoic acid

> <SYNONYMS>
(+/-)-3-Amino-2-methylpropanoate; (+/-)-3-Amino-2-methylpropanoic acid; (+/-)-3-Aminoisobutyric acid; (+/-)-b-Aminoisobutyric acid; (+/-)-beta-Aminoisobutyric acid; 2-Methyl-b-alanine; 2-Methyl-beta-alanine; 3-Aminoisobutanoate; 3-Aminoisobutanoic acid; a-Methyl-b-alanine; alpha-Methyl-beta-alanine; b-Aminoisobutyric acid; beta-Aminoisobutyric acid; DL-2-Methyl-b-alanine; DL-2-Methyl-beta-alanine; DL-3-Amino-2-methylpropionic acid; DL-beta-Aminoisobutyric acid

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