Mrv1652304062013532D          

 23 24  0  0  0  0            999 V2000
    0.7732   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    3.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063954

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(C)C(N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)

> <INCHI_KEY>
BVRPESWOSNFUCJ-UHFFFAOYSA-N

> <FORMULA>
C17H23N3O3

> <MOLECULAR_WEIGHT>
317.3828

> <EXACT_MASS>
317.173941617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33495601754729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.29303090040680463

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.766476827118964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.989950957467327

> <JCHEM_PKA_STRONGEST_BASIC>
8.50663270156127

> <JCHEM_POLAR_SURFACE_AREA>
108.21

> <JCHEM_REFRACTIVITY>
87.09680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-methylpentanamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063954

> <GENERIC_NAME>
Isoleucyl-Tryptophan

$$$$