Mrv1909 02232023392D          

 10  9  0  0  0  0            999 V2000
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  1  1  0  0  0  0
  2 10  1  1  0  0  0
  1  3  1  0  0  0  0
  4  8  2  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04538

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

> <INCHI_KEY>
LXRUAYBIUSUULX-HRFVKAFMSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9858207532851112

> <JCHEM_AVERAGE_POLARIZABILITY>
13.12126913240045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-methylbutanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.9678511295775207

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.218916889007896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8740175638422703

> <JCHEM_PKA_STRONGEST_BASIC>
9.67648120105082

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
31.107200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04538

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
threo-3-methyl-L-aspartic acid

> <SYNONYMS>
(3S)-3-methyl-L-aspartic acid; 2S,3S-3-methylaspartic acid; L-threo-3-Methylaspartate

$$$$