Mrv1533005141521452D          

 21 22  0  0  0  0            999 V2000
    0.2602   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -4.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -4.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -5.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -3.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -3.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.9780    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6892   -2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -5.4530    0.0000 C   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  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
  6 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
HMDB0304382

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1

> <INCHI_KEY>
WPTUQMUCTTVOFW-UHFFFAOYSA-M

> <FORMULA>
C16H19N2O3

> <MOLECULAR_WEIGHT>
287.34

> <EXACT_MASS>
287.14011606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.350046382139215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.505300987333332

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.248310095790732

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.199958290871824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2288097610804325

> <JCHEM_POLAR_SURFACE_AREA>
85.02000000000001

> <JCHEM_REFRACTIVITY>
90.18319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0304382

> <GENERIC_NAME>
indole-3-acetyl-isoleucine

$$$$