Mrv1652306302021032D          

  7  6  0  0  0  0            999 V2000
10000.314510000.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0302 9999.9940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6008 9999.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.313010001.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.743910000.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4591 9999.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.0317 9999.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  6  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002166

> <DATABASE_NAME>
bmdb

> <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-/m0/s1

> <INCHI_KEY>
QCHPKSFMDHPSNR-VKHMYHEASA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.421304909285794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
L-β-aminoisobutyric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002166

> <GENERIC_NAME>
(S)-b-aminoisobutyric acid

> <SYNONYMS>
(+)-a-Methyl-b-alanine; (+)-alpha-Methyl-beta-alanine; (+)-b-Aminoisobutyric acid; (+)-beta-Aminoisobutyric acid; (S)-3-amino-2-methyl-Propanoate; (S)-3-amino-2-methyl-Propanoic acid; (S)-3-Amino-2-methylpropanoate; (S)-3-Amino-2-methylpropanoic acid; (S)-3-Amino-isobutanoate; (S)-3-Amino-isobutanoic acid; (S)-3-Amino-isobutyrate; (S)-3-Amino-isobutyric acid; (S)-b-Aminoisobutyric acid; (S)-beta-Aminoisobutyric acid; L-2-methyl-b-Alanine; L-2-methyl-beta-Alanine; L-3-Amino-2-methylpropanoate; L-3-Amino-2-methylpropanoic acid; L-3-Amino-2-methylpropionic acid; L-3-Amino-isobutanoate; L-3-Amino-isobutanoic acid; L-3-Amino-isobutyrate; L-3-Amino-isobutyric acid; L-b-aminoisobutyrate; L-b-Aminoisobutyric acid; L-beta-aminoisobutyrate; L-beta-Aminoisobutyric acid; S-b-aminoisobutyrate; S-beta-aminoisobutyrate; S-beta-aminoisobutyric acid

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