Mrv1652305271900032D          

 18 17  0  0  0  0            999 V2000
 2502.2087 2500.5159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.2087 2501.3413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9217 2501.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6365 2501.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9217 2502.5806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.2087 2502.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4939 2502.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7790 2502.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4939 2501.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6365 2502.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4939 2500.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7770 2500.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0622 2500.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3471 2500.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6323 2500.1040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9238 2500.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6386 2500.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9238 2499.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  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
 11 12  1  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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023571

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

> <INCHI_KEY>
OAMLVOVXNKILLQ-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.275

> <EXACT_MASS>
261.132470733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.32898223613742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanoic acid

> <ALOGPS_LOGP>
-4.00

> <JCHEM_LOGP>
-6.415408470762041

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.849953145835132

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143712965529338

> <JCHEM_PKA_STRONGEST_BASIC>
10.214205979225845

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
61.14230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartyl-l-lysine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023571

> <GENERIC_NAME>
alpha-Aspartyl-lysine

$$$$