Mrv1652304062013372D          

 24 25  0  0  0  0            999 V2000
 2500.7122 2498.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4275 2498.9700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4275 2499.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1387 2500.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8520 2499.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1387 2501.0299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.4255 2501.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7122 2501.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2501.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2877 2501.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9989 2502.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8520 2501.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1408 2498.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8541 2498.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2499.0093 2499.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
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 23 18  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063861

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4/c17-11(5-6-14(18)21)15(22)20-13(16(23)24)7-9-8-19-12-4-2-1-3-10(9)12/h1-4,8,11,13,19H,5-7,17H2,(H2,18,21)(H,20,22)(H,23,24)/t11-,13-/m0/s1

> <INCHI_KEY>
ZQFAGNFSIZZYBA-AAEUAGOBSA-N

> <FORMULA>
C16H20N4O4

> <MOLECULAR_WEIGHT>
332.36

> <EXACT_MASS>
332.14845514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94860629968314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.784632393361182

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.52685937551399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.744291025197706

> <JCHEM_PKA_STRONGEST_BASIC>
8.225663180728773

> <JCHEM_POLAR_SURFACE_AREA>
151.29999999999998

> <JCHEM_REFRACTIVITY>
86.11280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063861

> <GENERIC_NAME>
Glutaminyltryptophan

$$$$