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Showing NP-Card for Isobutyl anthranilate (NP0337871)

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Record Information
Version2.0
Created at2024-09-11 12:49:32 UTC
Updated at2024-09-11 12:49:32 UTC
NP-MRD IDNP0337871
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsobutyl anthranilate
Description2-Methylpropyl 2-aminobenzoate, also known as isobutyl 2-aminobenzoate or anthranilic acid, isobutyl ester, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 2-Methylpropyl 2-aminobenzoate is a moderately basic compound (based on its pKa). 2-Methylpropyl 2-aminobenzoate is a sweet, berry, and floral tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337871 (Isobutyl anthranilate)


  Mrv0541 05061308132D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
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3D MOL for NP0337871 (Isobutyl anthranilate)

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3D SDF for NP0337871 (Isobutyl anthranilate)

  Mrv0541 05061308132D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)COC(=O)C1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

> <INCHI_KEY>
ILCLJQFCMRCPNM-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.506896414760437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl 2-aminobenzoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.042100002

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39794780934671

> <JCHEM_PKA_STRONGEST_BASIC>
2.2149474610948943

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
56.52790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337871 (Isobutyl anthranilate)
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PDB for NP0337871 (Isobutyl anthranilate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   14                                                       
CONECT    8    1    2    7                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0337871 (Isobutyl anthranilate)
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SMILES for NP0337871 (Isobutyl anthranilate)
CC(C)COC(=O)C1=CC=CC=C1N
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INCHI for NP0337871 (Isobutyl anthranilate)
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
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Synonyms
ValueSource
2-Methylpropyl 2-aminobenzoic acidGenerator
Anthranilic acid, isobutyl esterHMDB
Benzoic acid, 2-amino-, 2-methylpropyl esterHMDB
FEMA 2182HMDB
Isobutyl 2-aminobenzoateHMDB
Isobutyl anthranilateHMDB
Isobutyl O-aminobenzoateHMDB
Isobutyl anthranilic acidGenerator
Chemical FormulaC11H15NO2
Average Mass193.2423 Da
Monoisotopic Mass193.11028 Da
IUPAC Name2-methylpropyl 2-aminobenzoate
Traditional Name2-methylpropyl 2-aminobenzoate
CAS Registry NumberNot Available
SMILES
CC(C)COC(=O)C1=CC=CC=C1N
InChI Identifier
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
InChI KeyILCLJQFCMRCPNM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acid esters  
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
    • 

  • Benzoate ester
    • 

  • Benzoyl
    • 

  • Aniline or substituted anilines
    • 

  • Vinylogous amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP2.58ALOGPS
logP3.04ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.53 m³·mol⁻¹ChemAxon
Polarizability21.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035072  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013696  
KNApSAcK IDNot Available
Chemspider ID22923  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24515  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available