Mrv1652304062013212D          

 13 12  0  0  0  0            999 V2000
 2501.4333 2502.0498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.4333 2501.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1562 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8689 2501.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1562 2499.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4415 2499.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8689 2499.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7186 2502.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0039 2502.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7186 2503.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1480 2502.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8628 2502.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1480 2503.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063764

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1

> <INCHI_KEY>
LIWMQSWFLXEGMA-WDSKDSINSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.227

> <EXACT_MASS>
188.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.35550647458459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.4922657517320337

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.760018087599107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8897681536658184

> <JCHEM_PKA_STRONGEST_BASIC>
8.388621131385031

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
46.7903

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063764

> <GENERIC_NAME>
Alanylvaline

$$$$