Mrv1652303102016502D          

 20 21  0  0  0  0            999 V2000
 2497.4038 2495.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.4038 2496.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1151 2496.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8285 2496.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1151 2497.4184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.4019 2497.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8285 2497.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1172 2494.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8305 2495.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1172 2494.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.8616 2495.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.6067 2494.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.1588 2494.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.9658 2494.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2209 2495.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6687 2495.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9745 2495.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8884 2496.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.0814 2496.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6890 2494.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096038

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1

> <INCHI_KEY>
WUGMRIBZSVSJNP-UFBFGSQYSA-N

> <FORMULA>
C14H17N3O3

> <MOLECULAR_WEIGHT>
275.308

> <EXACT_MASS>
275.126991419

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.574296921027496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.6246585437574679

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.660641155359905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.866377842887786

> <JCHEM_PKA_STRONGEST_BASIC>
8.388628065902855

> <JCHEM_POLAR_SURFACE_AREA>
108.21000000000001

> <JCHEM_REFRACTIVITY>
73.5002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096038

> <GENERIC_NAME>
Alanyltryptophan

$$$$