Mrv1652312131723092D          

 19 18  0  0  0  0            999 V2000
 2499.2845 2500.4135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.2845 2499.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7134 2499.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4299 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1443 2499.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.8588 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5732 2499.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8588 2498.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1443 2500.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2498.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5700 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8556 2500.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1411 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4266 2500.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1411 2501.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7134 2500.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2501.6500    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  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  6  0  0  0
  7  8  1  0  0  0  0
  7  9  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>
FDB028416

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
JBFYFLXEJFQWMU-WDSKDSINSA-N

> <FORMULA>
C10H17N3O6

> <MOLECULAR_WEIGHT>
275.2585

> <EXACT_MASS>
275.111735291

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.116888296370377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.56

> <JCHEM_LOGP>
-4.984023558115107

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7650402379809544

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9339452893798104

> <JCHEM_PKA_STRONGEST_BASIC>
9.312071937916727

> <JCHEM_POLAR_SURFACE_AREA>
172.81

> <JCHEM_REFRACTIVITY>
61.19770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028416

> <GENERIC_NAME>
gamma-Glutamylglutamine

$$$$