Np mrd loader

Showing NP-Card for indole-3-acetyl-isoleucine (NP0339909)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-12 00:10:02 UTC
Updated at2024-09-12 00:10:02 UTC
NP-MRD IDNP0339909
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-isoleucine
Description Based on a literature review very few articles have been published on indole-3-acetyl-isoleucine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339909 (indole-3-acetyl-isoleucine)


  Mrv2104 05272302422D          

 21 22  0  0  0  0            999 V2000
    0.2602   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -4.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -4.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -5.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -3.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -3.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.9780    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6892   -2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -5.4530    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
  6 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  CHG  1  19  -1
M  END
Download

3D MOL for NP0339909 (indole-3-acetyl-isoleucine)

Download
3D SDF for NP0339909 (indole-3-acetyl-isoleucine)

  Mrv2104 05272302422D          

 21 22  0  0  0  0            999 V2000
    0.2602   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -4.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -4.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -5.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -3.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -3.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.9780    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6892   -2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -5.4530    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
  6 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
NP0339909

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1

> <INCHI_KEY>
WPTUQMUCTTVOFW-UHFFFAOYNA-M

> <FORMULA>
C16H19N2O3

> <MOLECULAR_WEIGHT>
287.34

> <EXACT_MASS>
287.14011606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.179185346954917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.505300987333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.248310095790732

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.199958290871824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2288097610804325

> <JCHEM_POLAR_SURFACE_AREA>
85.02000000000001

> <JCHEM_REFRACTIVITY>
90.18319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339909 (indole-3-acetyl-isoleucine)
Download
PDB for NP0339909 (indole-3-acetyl-isoleucine)
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       0.486  -8.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.819  -7.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.153  -8.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.487  -7.869   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.820  -8.639   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.154  -7.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.488  -8.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.822  -7.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.228  -8.495   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.259  -7.351   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.765  -7.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.241  -9.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.211 -10.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.704  -9.960   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.489  -6.017   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.982  -6.337   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.154  -6.329   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.487  -6.329   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.820  -5.559   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0       3.153  -5.559   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.153 -10.179   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   10   16                                                       
CONECT   16   15    8                                                       
CONECT   17    6                                                            
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    3                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

Download
3D PDB for NP0339909 (indole-3-acetyl-isoleucine)
Download
SMILES for NP0339909 (indole-3-acetyl-isoleucine)
CCC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
Download
INCHI for NP0339909 (indole-3-acetyl-isoleucine)
InChI=1/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC16H19N2O3
Average Mass287.3400 Da
Monoisotopic Mass287.14012 Da
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]-3-methylpentanoate
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI Identifier
InChI=1/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-1
InChI KeyWPTUQMUCTTVOFW-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
logP2.51ChemAxon
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.02 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.18 m³·mol⁻¹ChemAxon
Polarizability30.18 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 ReferencesNot Available