Mrv1652312081723442D          

 19 18  0  0  0  0            999 V2000
 2503.0775 2500.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.0775 2501.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7905 2502.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5055 2501.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7905 2503.0367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2503.0775 2503.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3625 2503.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6477 2503.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9328 2503.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6477 2504.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5055 2503.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3625 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6457 2500.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9307 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2156 2500.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5007 2500.5599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7926 2500.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5075 2500.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7926 2499.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 12  1  0  0  0  0
  1 17  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 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004207

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
BBBXWRGITSUJPB-YUMQZZPRSA-N

> <FORMULA>
C11H21N3O5

> <MOLECULAR_WEIGHT>
275.3015

> <EXACT_MASS>
275.148120797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.326071017493952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.90

> <JCHEM_LOGP>
-6.127636990176833

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.045688045389653

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.327542552072438

> <JCHEM_PKA_STRONGEST_BASIC>
10.212786638991455

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
65.89730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-α-glutamyl-L-lysine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004207

> <GENERIC_NAME>
L-a-glutamyl-L-Lysine

> <SYNONYMS>
Glutamyllysine; L-alpha-glutamyl-L-Lysine; N2-a-glutamyl-lysine; N2-alpha-glutamyl-lysine; N2-L-a-glutamyl-Lysine; N2-L-a-Glutamyllysine; N2-L-alpha-glutamyl-Lysine; N2-L-alpha-Glutamyllysine

$$$$