Mrv1652305271900222D          

 11 10  0  0  0  0            999 V2000
   11.7303   -7.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7303   -6.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0158   -7.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4448   -7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592   -7.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -8.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5882   -7.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4448   -8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7303   -9.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592   -9.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  5  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011757

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C(NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
IHYJTAOFMMMOPX-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.250009631465595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamido-3-methylbutanoic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.12763050966666675

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.493791320219575

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.112961676275345

> <JCHEM_PKA_STRONGEST_BASIC>
-1.633990390486503

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
38.9367

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-valine, N-acetyl-

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011757

> <GENERIC_NAME>
N-Acetylvaline

$$$$