Mrv1652304062014022D          

 18 17  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    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
 13 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>
BMDB0064007

> <DATABASE_NAME>
bmdb

> <SMILES>
CSCCC(N)C(=O)NC(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N3O3S/c1-18-7-5-8(13)10(15)14-9(11(16)17)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
IMTUWVJPCQPJEE-UHFFFAOYSA-N

> <FORMULA>
C11H23N3O3S

> <MOLECULAR_WEIGHT>
277.384

> <EXACT_MASS>
277.146012307

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.759926519067225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[2-amino-4-(methylsulfanyl)butanamido]hexanoic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.9765785376214904

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.916026463091317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8770500457017265

> <JCHEM_PKA_STRONGEST_BASIC>
10.212321238826188

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
72.19559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[2-amino-4-(methylsulfanyl)butanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064007

> <GENERIC_NAME>
Methionyl-Lysine

$$$$