Mrv1652304062013382D          

 18 17  0  0  0  0            999 V2000
 2501.4290 2500.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.7150 2499.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0010 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2870 2499.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.5730 2500.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8590 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
 2499.2870 2498.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0010 2500.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2499.5877    0.0000 C   0  0  0  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 N   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
 2501.4290 2500.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2501.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 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  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>
BMDB0063866

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O6/c10-4(1-2-7(14)15)8(16)12-5(9(17)18)3-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

> <INCHI_KEY>
TUTIHHSZKFBMHM-WHFBIAKZSA-N

> <FORMULA>
C9H15N3O6

> <MOLECULAR_WEIGHT>
261.234

> <EXACT_MASS>
261.096085215

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.991657145674033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-5.4760224311547825

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8570218691709113

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1024192749701145

> <JCHEM_PKA_STRONGEST_BASIC>
8.449692066971743

> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997

> <JCHEM_REFRACTIVITY>
56.44270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063866

> <GENERIC_NAME>
Glutamylasparagine

$$$$