Np mrd loader

Showing NP-Card for L-N-(1H-Indol-3-ylacetyl)glutamic acid (NP0338022)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:30:04 UTC
Updated at2024-09-11 13:30:04 UTC
NP-MRD IDNP0338022
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-N-(1H-Indol-3-ylacetyl)glutamic acid
Description Based on a literature review a small amount of articles have been published on L-N-(1H-Indol-3-ylacetyl)glutamic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)


  Mrv2104 05262316022D          

 22 23  0  0  0  0            999 V2000
    2.5498    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    1.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    0.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
Download

3D MOL for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)

Download
3D SDF for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)

  Mrv2104 05262316022D          

 22 23  0  0  0  0            999 V2000
    2.5498    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    1.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    0.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)

> <INCHI_KEY>
YRKLGWOHYXIKSF-UHFFFAOYNA-N

> <FORMULA>
C15H16N2O5

> <MOLECULAR_WEIGHT>
304.302

> <EXACT_MASS>
304.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.15386857263997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.8200863959999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.400901826987662

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6490012865785153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.505149665745815

> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001

> <JCHEM_REFRACTIVITY>
76.53989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
indoleacetyl glutamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)
Download
PDB for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.760   0.001   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.665  -1.208   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.760  -2.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.062  -3.927   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.003  -4.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.493  -4.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.191  -3.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.248  -1.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.248  -0.453   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.191   0.453   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.341   1.964   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.550   2.719   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.191   0.152   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.679   0.605   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.228  -0.603   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.983   2.871   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.377   2.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.586   3.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.098   2.569   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.305   3.474   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.155   4.986   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.665   2.871   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   14   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

Download
3D PDB for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)
Download
SMILES for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)
OC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
Download
INCHI for NP0338022 (L-N-(1H-Indol-3-ylacetyl)glutamic acid)
InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)
Download
View in JSmol
Synonyms
ValueSource
L-N-(1H-indol-3-Ylacetyl)glutamateGenerator
Chemical FormulaC15H16N2O5
Average Mass304.3020 Da
Monoisotopic Mass304.10592 Da
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]pentanedioic acid
Traditional Nameindoleacetyl glutamic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI Identifier
InChI=1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)
InChI KeyYRKLGWOHYXIKSF-UHFFFAOYNA-N
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
logP0.82ChemAxon
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area119.49 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity76.54 m³·mol⁻¹ChemAxon
Polarizability30.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 References