Mrv1652312091700142D          

 18 17  0  0  0  0            999 V2000
 2498.5709 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.2849 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7129 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4290 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2499.5877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.8570 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5710 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8570 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8569 2499.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1429 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4289 2499.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1429 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5709 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8569 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2849 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  1  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024445

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1

> <INCHI_KEY>
JTJZAUVWVBUZAU-WHFBIAKZSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.2167

> <EXACT_MASS>
262.080100812

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.221371957537087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-4.4978983303659525

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.520045939303796

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6062131117822744

> <JCHEM_PKA_STRONGEST_BASIC>
9.312119303969814

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
54.62050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ng-L-Glutamyl-L-aspartic acid

> <CAS>
16804-55-0

$$$$