Mrv1652304062014062D          

 26 28  0  0  0  0            999 V2000
 9998.1832 9999.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410000.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6115 9999.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9999.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.753710000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9998.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110001.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410001.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.611510001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183210001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.464810000.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9998.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1834 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9998.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183210000.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.378510001.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.571610001.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.159110000.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7111 9999.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.352010000.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0972 9999.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6492 9998.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4562 9999.0633    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
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6 16  1  0  0  0  0
  1 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 12 19  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112022

> <DATABASE_NAME>
foodb

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

> <INCHI_KEY>
JMCOUWKXLXDERB-WMZOPIPTSA-N

> <FORMULA>
C20H21N3O3

> <MOLECULAR_WEIGHT>
351.406

> <EXACT_MASS>
351.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.601762630506606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.032459887026007175

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.657754435753343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8391124557889653

> <JCHEM_PKA_STRONGEST_BASIC>
8.009689937760344

> <JCHEM_POLAR_SURFACE_AREA>
108.20999999999998

> <JCHEM_REFRACTIVITY>
98.11920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112022

> <GENERIC_NAME>
Phenylalanyltryptophan

$$$$