Mrv0541 02231220182D          

 18 17  0  0  1  0            999 V2000
   14.7017   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595   -4.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4174   -4.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7029   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8451   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   -7.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -4.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1307   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1307   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4161   -5.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2741   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4161   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   -4.1621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7029   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
 10  6  1  1  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
 17  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004985

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
QGNYWQOMJSTUQZ-BQBZGAKWSA-N

> <FORMULA>
C10H19N3O5

> <MOLECULAR_WEIGHT>
261.275

> <EXACT_MASS>
261.132470733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.215854819202896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-4.07

> <JCHEM_LOGP>
-6.4133430177957855

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.684373669006159

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8801141258081282

> <JCHEM_PKA_STRONGEST_BASIC>
10.212679648406661

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
61.14230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004985

> <GENERIC_NAME>
Aspartylysine

> <SYNONYMS>
Asp-LYS; Aspartyllysine; Beta-aspartyl-epsilon-lysine; e-(b-Aspartyl)lysine; e-(b-L-Aspartyl)-L-lysine; epsilon-(b-Aspartyl)lysine; epsilon-(b-L-Aspartyl)-L-lysine; N-epsilon-(beta-aspartyl)lysine; N6-L-beta-aspartyl-L-Lysine; Ne-(b-Aspartyl)-L-lysine

$$$$