Mrv1652304062013362D          

 19 18  0  0  0  0            999 V2000
 2500.7113 2501.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.7113 2500.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4340 2499.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1464 2500.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4340 2498.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.7196 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0051 2498.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2907 2498.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5455 2498.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2907 2497.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1464 2498.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9969 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2824 2501.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5680 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8535 2501.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5680 2502.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2501.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1402 2501.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4258 2502.2621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB111845

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6/c11-5(1-3-7(12)14)9(17)13-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
OWOFCNWTMWOOJJ-WDSKDSINSA-N

> <FORMULA>
C10H17N3O6

> <MOLECULAR_WEIGHT>
275.261

> <EXACT_MASS>
275.111735279

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.18024502199184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-3.58

> <JCHEM_LOGP>
-5.173990981834211

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.094319527422637

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2414314700822495

> <JCHEM_PKA_STRONGEST_BASIC>
8.225662561814257

> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997

> <JCHEM_REFRACTIVITY>
61.197700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB111845

> <GENERIC_NAME>
Glutaminylglutamic acid

$$$$