Mrv1652304062014242D          

 13 12  0  0  0  0            999 V2000
10026.363810026.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.081010026.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10027.795610026.5370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10028.510210026.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.224810026.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10028.510210027.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10027.795610025.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.650210026.9490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10024.934610026.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.221010026.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.934610025.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.650210027.7740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10026.363810025.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064130

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
HSRXSKHRSXRCFC-WDSKDSINSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.227

> <EXACT_MASS>
188.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.6137138891403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanoic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.4924920344051174

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.971207758155213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.897419920020848

> <JCHEM_PKA_STRONGEST_BASIC>
8.514466956958202

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
46.7903

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064130

> <GENERIC_NAME>
Valylalanine

$$$$