Mrv1652304062013592D          

 18 17  0  0  0  0            999 V2000
10001.807510000.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0931 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9999.6070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.949310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2353 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.519210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8051 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.089010000.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5220 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9509 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.807510000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.522010001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.093110001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.8445    0.0000 C   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 15  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
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063986

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1

> <INCHI_KEY>
ATIPDCIQTUXABX-UWVGGRQHSA-N

> <FORMULA>
C12H25N3O3

> <MOLECULAR_WEIGHT>
259.35

> <EXACT_MASS>
259.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.210446709448675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.3785867865917845

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.033209072002542

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8717152066782328

> <JCHEM_PKA_STRONGEST_BASIC>
10.212738001429575

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
68.7805

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063986

> <GENERIC_NAME>
Lysylleucine

$$$$