Mrv1652304062014162D          

 15 14  0  0  0  0            999 V2000
10047.066710047.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.783810047.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110047.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10049.212410047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.926910047.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.212410048.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410047.6498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10045.638010047.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10044.924610047.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10045.638010046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10046.353410048.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10047.066710046.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10048.498110046.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.214110045.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10047.781910045.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  3 13  1  6  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064088

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1

> <INCHI_KEY>
CKHWEVXPLJBEOZ-VQVTYTSYSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.253

> <EXACT_MASS>
218.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.199558697882836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-3.122106999804347

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.52263958954914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7675649840801384

> <JCHEM_PKA_STRONGEST_BASIC>
7.9221748007380395

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
52.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064088

> <GENERIC_NAME>
Threonylvaline

$$$$