Mrv1652304301923472D          

 13 12  0  0  1  0            999 V2000
   13.4448  -11.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4448  -12.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1593  -12.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304  -12.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7304  -13.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0160  -12.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871  -12.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871  -11.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725  -12.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3015  -12.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580  -12.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580  -11.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436  -12.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006987

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
CABXGBMKSVRWOG-LURJTMIESA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.227

> <EXACT_MASS>
188.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.616975182732446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(propan-2-yl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-3.003654249690879

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.853280744795818

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4309061638520966

> <JCHEM_PKA_STRONGEST_BASIC>
9.312088877667565

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
47.17400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(isopropylcarbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24870

> <GENERIC_NAME>
CL(14:0(3-OH)/14:0/14:0/14:0)

$$$$