Mrv1652304062014282D          

 19 18  0  0  0  0            999 V2000
 2499.9989 2499.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7138 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4308 2499.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1460 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8609 2499.7940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.5758 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2907 2499.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5758 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8609 2498.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7138 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2840 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5691 2499.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8538 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1390 2499.7940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2496.4241 2500.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.7091 2499.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4241 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1390 2498.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2840 2501.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  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 18  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064154

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
FCWNOQOVMGNKNG-WDSKDSINSA-N

> <FORMULA>
C10H17N3O6

> <MOLECULAR_WEIGHT>
275.261

> <EXACT_MASS>
275.111735279

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.1669980274238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(4S)-4-amino-4-carboxybutanamido]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-3.90

> <JCHEM_LOGP>
-6.983757363750202

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.242094757818342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.640034797806286

> <JCHEM_PKA_STRONGEST_BASIC>
9.710479523751545

> <JCHEM_POLAR_SURFACE_AREA>
172.81

> <JCHEM_REFRACTIVITY>
61.31980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-[(4S)-4-amino-4-carboxybutanamido]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064154

> <GENERIC_NAME>
N-gamma-Glutamylglutamine

$$$$