Mrv1652304062013382D          

 18 17  0  0  0  0            999 V2000
 2507.0263 2505.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2506.3102 2505.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.5961 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.8821 2505.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2504.1680 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4539 2505.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7399 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.0258 2505.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7399 2506.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.8821 2504.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2505.5961 2506.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.7404 2505.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2508.4544 2505.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2509.1685 2505.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2508.4544 2506.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2507.0263 2506.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2507.7404 2506.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2506.3102 2506.8339    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  6  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
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  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>
BMDB0063867

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
FYYSIASRLDJUNP-WHFBIAKZSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.218

> <EXACT_MASS>
262.080100799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.629305547223254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.636529632827946

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7399334268403055

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9771430579313374

> <JCHEM_PKA_STRONGEST_BASIC>
8.449925926210673

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
54.62050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063867

> <GENERIC_NAME>
Glutamylaspartic acid

$$$$