Mrv1652304062014152D          

 16 15  0  0  0  0            999 V2000
10048.287510048.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.004610048.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10049.719110048.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10050.433510048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.148010048.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10050.433510049.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.574110048.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10046.858610048.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10046.145110048.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10046.858610047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10047.574110049.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10048.287510047.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10049.719110047.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10050.435310047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10051.151510047.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10049.002810047.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
  8 10  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0064078

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-4-5(2)8(10(15)16)12-9(14)7(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t5-,6+,7-,8-/m0/s1

> <INCHI_KEY>
LUMXICQAOKVQOB-YWIQKCBGSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.28

> <EXACT_MASS>
232.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.144985269622524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.6769920916546877

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.573429205923837

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.832390137312062

> <JCHEM_PKA_STRONGEST_BASIC>
7.922182753716306

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
57.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064078

> <GENERIC_NAME>
Threonylisoleucine

$$$$