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Showing NP-Card for indole-3-acetyl-tryptophan (NP0339912)

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Record Information
Version2.0
Created at2024-09-12 00:10:54 UTC
Updated at2024-09-12 00:10:54 UTC
NP-MRD IDNP0339912
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-tryptophan
Description Based on a literature review very few articles have been published on indole-3-acetyl-tryptophan.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339912 (indole-3-acetyl-tryptophan)


  Mrv2104 05272302432D          

 27 30  0  0  0  0            999 V2000
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   -0.1380   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5357   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0180   -3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -1.8326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1575   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    0.5609    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
  3  4  1  0  0  0  0
  4  5  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  2  0  0  0  0
  9 20  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  1  5  2  0  0  0  0
  4 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  3 27  2  0  0  0  0
M  CHG  1  22  -1
M  END
Download

3D MOL for NP0339912 (indole-3-acetyl-tryptophan)

Download
3D SDF for NP0339912 (indole-3-acetyl-tryptophan)

  Mrv2104 05272302432D          

 27 30  0  0  0  0            999 V2000
    4.8799   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -0.8161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -1.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -3.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -3.8527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -1.8326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1575   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7084    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3215    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    0.5609    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
  3  4  1  0  0  0  0
  4  5  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  2  0  0  0  0
  9 20  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  1  5  2  0  0  0  0
  4 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  3 27  2  0  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
NP0339912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-1

> <INCHI_KEY>
FOSPCYZZRVNHJS-UHFFFAOYNA-M

> <FORMULA>
C21H18N3O3

> <MOLECULAR_WEIGHT>
360.394

> <EXACT_MASS>
360.135365032

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.24720974453294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoate

> <JCHEM_LOGP>
2.9283254616666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.103855324672525

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.151161257303727

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794426354562484

> <JCHEM_POLAR_SURFACE_AREA>
100.81

> <JCHEM_REFRACTIVITY>
112.29210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339912 (indole-3-acetyl-tryptophan)
Download
PDB for NP0339912 (indole-3-acetyl-tryptophan)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       9.109  -1.999   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.574  -1.523   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.574   0.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.109   0.492   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.204  -0.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.664  -0.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.894  -2.087   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.354  -2.087   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.584  -3.421   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.044  -3.421   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.274  -4.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.258  -4.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.578  -6.422   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.042  -6.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.187  -5.867   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.867  -4.361   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.402  -3.885   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.756  -7.192   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.900  -6.161   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.354  -4.754   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.664  -3.421   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.204  -3.421   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0       5.894  -4.754   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.789   1.999   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.933   3.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.398   2.553   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.718   1.047   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6    1                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   13   19                                                       
CONECT   19   18   11                                                       
CONECT   20    9                                                            
CONECT   21    7   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

Download
3D PDB for NP0339912 (indole-3-acetyl-tryptophan)
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SMILES for NP0339912 (indole-3-acetyl-tryptophan)
[O-]C(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CC1=CNC2=C1C=CC=C2
Download
INCHI for NP0339912 (indole-3-acetyl-tryptophan)
InChI=1/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-1
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H18N3O3
Average Mass360.3940 Da
Monoisotopic Mass360.13537 Da
IUPAC Name3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoate
Traditional Name3-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)acetamido]propanoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)CC1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-1
InChI KeyFOSPCYZZRVNHJS-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.93ChemAxon
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.81 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.29 m³·mol⁻¹ChemAxon
Polarizability37.25 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available