Mrv1652304062013402D          

 24 25  0  0  0  0            999 V2000
 2500.9690 2498.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6844 2499.2266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6844 2500.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3957 2500.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1090 2500.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3957 2501.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6824 2501.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9690 2501.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2557 2501.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5444 2501.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2557 2502.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1090 2501.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3978 2498.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1111 2499.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3978 2497.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9739 2498.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5871 2497.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2499.5435 2498.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9303 2499.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1455 2499.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2581 2499.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0866 2500.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2661 2500.1193    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  2  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063879

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)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,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1

> <INCHI_KEY>
LLEUXCDZPQOJMY-AAEUAGOBSA-N

> <FORMULA>
C16H19N3O5

> <MOLECULAR_WEIGHT>
333.344

> <EXACT_MASS>
333.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.596899975123904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-2.242004030774041

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.181248937274901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4432174759675123

> <JCHEM_PKA_STRONGEST_BASIC>
8.449804385823395

> <JCHEM_POLAR_SURFACE_AREA>
145.51

> <JCHEM_REFRACTIVITY>
84.29060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063879

> <GENERIC_NAME>
Glutamyltryptophan

$$$$