NP-MRD: Showing NP-Card for n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid (NP0224682)

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Record Information

Version

2.0

Created at

2022-09-06 03:10:23 UTC

Updated at

2022-09-06 03:10:23 UTC

NP-MRD ID

NP0224682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid

Description

N-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid is found in Ophiocordyceps sinensis. N-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161515502D          

 34 36  0  0  0  0            999 V2000
    3.4942   -5.1788    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
    4.4850   -4.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -5.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4574   -7.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -7.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -8.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -8.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -5.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -1.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -5.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -4.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END


  Mrv1533004161515502D          

 34 36  0  0  0  0            999 V2000
    3.4942   -5.1788    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
    4.4850   -4.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -5.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739   -5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -7.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4574   -7.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -7.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -8.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -8.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610   -5.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -4.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -2.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -1.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592   -1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463   -5.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -4.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334   -5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4205   -5.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224   -6.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353   -6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O5/c1-19(30)34-18-23(16-20-8-4-2-5-9-20)28-27(33)25(17-21-12-14-24(31)15-13-21)29-26(32)22-10-6-3-7-11-22/h2-15,23,25,31H,16-18H2,1H3,(H,28,33)(H,29,32)

> <INCHI_KEY>
NEJWXPXNRWSCLT-UHFFFAOYSA-N

> <FORMULA>
C27H28N2O5

> <MOLECULAR_WEIGHT>
460.53

> <EXACT_MASS>
460.19982201

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58564226694279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]-3-phenylpropyl acetate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.6877290153333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.860018158097557

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50392761057544

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2995821652844612

> <JCHEM_POLAR_SURFACE_AREA>
104.72999999999999

> <JCHEM_REFRACTIVITY>
128.412

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]-3-phenylpropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.522  -9.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.372  -7.745   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.112 -10.308   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.591  -9.881   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.701 -10.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.331 -12.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.441 -13.511   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.920 -13.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.030 -14.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.660 -15.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.181 -16.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.071 -15.006   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.181 -10.521   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.551  -9.026   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.441  -7.959   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.030  -8.599   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.400  -7.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.290  -6.037   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.811  -6.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.701  -5.396   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.071  -3.901   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.961  -2.833   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.551  -3.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.660  -4.542   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      16.140  -9.667   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      17.619  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.989  -7.745   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.729 -10.308   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.209  -9.881   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.318 -10.948   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.948 -12.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.469 -12.871   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.359 -11.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    6   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   17   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
N-[1-(Acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidate	Generator

Chemical Formula

C₂₇H₂₈N₂O₅

Average Mass

460.5300 Da

Monoisotopic Mass

460.19982 Da

IUPAC Name

2-[3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]-3-phenylpropyl acetate

Traditional Name

2-[3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]-3-phenylpropyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H28N2O5/c1-19(30)34-18-23(16-20-8-4-2-5-9-20)28-27(33)25(17-21-12-14-24(31)15-13-21)29-26(32)22-10-6-3-7-11-22/h2-15,23,25,31H,16-18H2,1H3,(H,28,33)(H,29,32)

InChI Key

NEJWXPXNRWSCLT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ophiocordyceps sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.99	ALOGPS
logP	3.69	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.41 m³·mol⁻¹	ChemAxon
Polarizability	48.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74399784

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid (NP0224682)

MOL for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

3D MOL for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

3D SDF for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

3D-SDF for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

PDB for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

3D PDB for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

SMILES for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

INCHI for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

Structure for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)

3D Structure for NP0224682 (n-[1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-(4-hydroxyphenyl)propanimidic acid)