Mrv1652304062014202D          

 22 23  0  0  0  0            999 V2000
    1.3279    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -1.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -0.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -1.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361   -3.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3279   -0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -1.7081    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064108

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C(NC(=O)C(N)CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O3/c1-9(2)14(16(21)22)19-15(20)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)

> <INCHI_KEY>
LWFWZRANSFAJDR-UHFFFAOYSA-N

> <FORMULA>
C16H21N3O3

> <MOLECULAR_WEIGHT>
303.3562

> <EXACT_MASS>
303.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.41973172571316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.7362635347196758

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.79468617555359

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8321246138333174

> <JCHEM_PKA_STRONGEST_BASIC>
7.959216654384908

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
82.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064108

> <GENERIC_NAME>
Tryptophyl-Valine

$$$$