Mrv1652304062013392D          

 18 17  0  0  0  0            999 V2000
 2502.3625 2500.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.3625 2501.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0754 2502.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7905 2501.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0754 2503.0367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.3625 2503.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6477 2503.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9328 2503.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2177 2503.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9328 2504.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7905 2503.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6477 2500.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.9328 2500.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2156 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6477 2499.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7926 2500.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2499.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063873

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-10(16)7(12)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
SNFUTDLOCQQRQD-ZKWXMUAHSA-N

> <FORMULA>
C11H20N2O5

> <MOLECULAR_WEIGHT>
260.29

> <EXACT_MASS>
260.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.347525474283557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-2.666726184369518

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.175213804676749

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4394096299035586

> <JCHEM_PKA_STRONGEST_BASIC>
8.449801059184118

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
62.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063873

> <GENERIC_NAME>
Glutamylisoleucine

$$$$