Mrv1652312091700132D          

 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 O   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>
BMDB0011737

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
OWQDWQKWSLFFFR-WDSKDSINSA-N

> <FORMULA>
C10H16N2O7

> <MOLECULAR_WEIGHT>
276.2432

> <EXACT_MASS>
276.095750876

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.696033255794767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-4.229702790199922

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4970992953949938

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9275847548165221

> <JCHEM_PKA_STRONGEST_BASIC>
9.31207518878102

> <JCHEM_POLAR_SURFACE_AREA>
167.02

> <JCHEM_REFRACTIVITY>
59.37550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011737

> <GENERIC_NAME>
Gamma Glutamylglutamic acid

$$$$