Mrv1652304062013362D          

 18 17  0  0  0  0            999 V2000
 2504.5197 2503.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.5197 2503.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2326 2504.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9478 2503.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2326 2505.1940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2504.5197 2505.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2505.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2505.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3750 2505.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0901 2506.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9478 2505.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2502.7172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.0901 2503.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3729 2502.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.8050 2501.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2347 2502.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.9499 2503.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.2347 2501.8915    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>
FDB111848

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4/c1-3-6(2)9(11(17)18)14-10(16)7(12)4-5-8(13)15/h6-7,9H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
XITLYYAIPBBHPX-ZKWXMUAHSA-N

> <FORMULA>
C11H21N3O4

> <MOLECULAR_WEIGHT>
259.306

> <EXACT_MASS>
259.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.889947090622663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-3.207612652115473

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618241241158664

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7742381703688563

> <JCHEM_PKA_STRONGEST_BASIC>
8.22566358336494

> <JCHEM_POLAR_SURFACE_AREA>
135.51

> <JCHEM_REFRACTIVITY>
64.00389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111848

> <GENERIC_NAME>
Glutaminylisoleucine

$$$$