Mrv1652304062013432D          

 12 11  0  0  0  0            999 V2000
 9987.5362 9988.3060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.5362 9987.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9987.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9660 9987.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.6796 9987.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9986.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8217 9988.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1072 9988.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8217 9989.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9988.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.9660 9988.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2502 9989.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063894

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
STKYPAFSDFAEPH-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.2

> <EXACT_MASS>
174.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.58699599901992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-3.0606575357418633

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.77868029477095

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8116975726339217

> <JCHEM_PKA_STRONGEST_BASIC>
8.139565149280257

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
42.296400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gly-val

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063894

> <GENERIC_NAME>
Glycylvaline

$$$$