Isovalerylalanine.mol
  Mrv1652305271900172D          

 12 11  0  0  0  0            999 V2000
    1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000747

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
OJPSNARFDYTAEN-LURJTMIESA-N

> <FORMULA>
C8H15NO3

> <MOLECULAR_WEIGHT>
173.2096

> <EXACT_MASS>
173.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.283341184543705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.6722588966666668

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.877921042114181

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.205850324601921

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5910572485071475

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
43.7176

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovalerylalanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000747

> <GENERIC_NAME>
Isovalerylalanine

> <SYNONYMS>
Isovalerylalanine; N-isovaleryl-L-alanine

$$$$