Mrv1652304062014292D          

 24 25  0  0  0  0            999 V2000
 2499.2870 2499.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0010 2499.5887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0010 2500.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4290 2500.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1430 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8571 2500.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.5711 2500.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.2851 2500.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.5711 2501.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8571 2499.5887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2501.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2499.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4290 2499.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7150 2498.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2453 2499.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4608 2499.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2892 2498.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9022 2498.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.6869 2498.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8584 2499.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5729 2499.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4015 2500.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5810 2500.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4  5  1  0  0  0  0
  4 12  2  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
  7 11  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064161

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m0/s1

> <INCHI_KEY>
CATMPQFFVNKDEY-AAEUAGOBSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.63577130000221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.0427799558710786

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.03776060707125

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9755306404636581

> <JCHEM_PKA_STRONGEST_BASIC>
9.312076211083765

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.29060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064161

> <GENERIC_NAME>
gamma-Glutamyltryptophan

$$$$