Mrv1652312091700242D          

 18 17  0  0  0  0            999 V2000
 2498.9283 2499.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.9283 2500.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6427 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3572 2500.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0716 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7861 2500.4135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.5005 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2150 2500.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5005 2501.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7861 2499.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6427 2501.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2138 2499.1749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.4994 2499.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7849 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2138 2498.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6427 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3572 2499.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6427 2498.3499    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  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  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>
BMDB0011170

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
SNCKGJWJABDZHI-ZKWXMUAHSA-N

> <FORMULA>
C11H20N2O5

> <MOLECULAR_WEIGHT>
260.29

> <EXACT_MASS>
260.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.30783600174685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-2.466264934526746

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.030156441039168

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9733844136026315

> <JCHEM_PKA_STRONGEST_BASIC>
9.312077121032829

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
62.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011170

> <GENERIC_NAME>
L-gamma-glutamyl-L-isoleucine

$$$$