Mrv1652304062013522D
18 17 0 0 0 0 999 V2000
3.5211 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 4.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 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
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
M END
> <DATABASE_ID>
FDB111941
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C)C(N)C(=O)NC(CCCCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H25N3O3/c1-3-8(2)10(14)11(16)15-9(12(17)18)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)
> <INCHI_KEY>
UWBDLNOCIDGPQE-UHFFFAOYSA-N
> <FORMULA>
C12H25N3O3
> <MOLECULAR_WEIGHT>
259.3452
> <EXACT_MASS>
259.189591681
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
29.13712154247802
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid
> <ALOGPS_LOGP>
-1.95
> <JCHEM_LOGP>
-2.3146762421915215
> <ALOGPS_LOGS>
-1.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.03478284932379
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.00268196939254
> <JCHEM_PKA_STRONGEST_BASIC>
10.213968307081924
> <JCHEM_POLAR_SURFACE_AREA>
118.44
> <JCHEM_REFRACTIVITY>
68.70349999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(2-amino-3-methylpentanamido)hexanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111941
> <GENERIC_NAME>
Isoleucyl-Lysine
$$$$