Mrv0541 02231219212D          

 12 11  0  0  0  0            999 V2000
   16.3257   -9.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0401  -10.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1834   -8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4690  -10.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6122   -9.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7546   -9.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8979  -10.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4690  -10.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3267  -10.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6122   -8.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0401  -10.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1834   -9.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002087

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12)

> <INCHI_KEY>
GPFSWCRCPHKNBU-UHFFFAOYSA-N

> <FORMULA>
C8H15NO3

> <MOLECULAR_WEIGHT>
173.2096

> <EXACT_MASS>
173.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.991203626219665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N,3-dimethylbutanamido)acetic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3271707199999999

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.248005066984846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8644733090266451

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
44.120400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovalerylsarcosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002087

> <GENERIC_NAME>
Isovalerylsarcosine

> <SYNONYMS>
N-Isovalerylsarcosine

$$$$