Mrv1652304062014282D          

 19 18  0  0  0  0            999 V2000
 2499.6427 2499.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.6427 2500.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3572 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0716 2500.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7861 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5005 2500.4135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.2150 2500.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.9294 2500.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2150 2501.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.5005 2499.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3572 2501.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9283 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2138 2499.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4994 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7849 2499.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0705 2499.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3572 2499.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0716 2499.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3572 2498.3499    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  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  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>
FDB112148

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
LNLLNTMHVMIMOG-YUMQZZPRSA-N

> <FORMULA>
C11H21N3O5

> <MOLECULAR_WEIGHT>
275.305

> <EXACT_MASS>
275.148120788

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.048072148888366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.99

> <JCHEM_LOGP>
-6.127313964934809

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7428151634583515

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8904827090391305

> <JCHEM_PKA_STRONGEST_BASIC>
10.257667356449648

> <JCHEM_POLAR_SURFACE_AREA>
155.73999999999998

> <JCHEM_REFRACTIVITY>
65.8973

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112148

> <GENERIC_NAME>
gamma-Glutamyllysine

$$$$