NP-MRD: Showing NP-Card for 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid (NP0248854)

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Record Information

Version

2.0

Created at

2022-09-07 11:15:31 UTC

Updated at

2022-09-07 11:15:32 UTC

NP-MRD ID

NP0248854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid

Description

2-{[1-Hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 2-{[1-Hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121518162D          

 45 47  0  0  0  0            999 V2000
    3.5897   -8.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -9.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7712   -8.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4128   -8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111   -9.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 43 45  1  0  0  0  0
M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 04121518162D          

 45 47  0  0  0  0            999 V2000
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    8.7227   -9.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926   -9.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209  -10.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3909  -10.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5192  -11.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776  -12.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059  -12.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076  -11.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793  -10.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359   -7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1076   -7.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059   -8.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6475   -7.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5192   -6.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492   -6.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209   -5.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510   -5.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227   -4.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643   -4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359   -3.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1342   -4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625   -5.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4174   -8.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458   -8.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0590   -7.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -7.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4706   -7.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2405   -7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8822   -7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6521   -7.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7804   -8.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1388   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3689   -8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7272   -8.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3157   -9.1811    0.0000 O   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  2  0  0  0  0
  6  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)NC(CCC1=CC=C(O)C=C1)C(=O)NC(CCC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)

> <INCHI_KEY>
XFLVJFHNXBWJDL-UHFFFAOYSA-N

> <FORMULA>
C35H43N3O7

> <MOLECULAR_WEIGHT>
617.743

> <EXACT_MASS>
617.310100737

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.36286418675866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-hexanamido-4-(4-hydroxyphenyl)butanamido]-4-(4-hydroxyphenyl)butanamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
5.452324925333333

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.204127185507511

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.81705798077547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3125752210118105

> <JCHEM_POLAR_SURFACE_AREA>
165.06

> <JCHEM_REFRACTIVITY>
169.98659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-hexanamido-4-(4-hydroxyphenyl)butanamido]-4-(4-hydroxyphenyl)butanamido}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       6.701 -16.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.138 -17.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.773 -16.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.971 -15.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.408 -16.308   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.647 -17.830   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.606 -15.340   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.043 -15.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.282 -17.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.720 -17.968   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.959 -19.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.396 -20.042   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.636 -21.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.438 -22.532   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.678 -24.053   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.001 -21.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.761 -20.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.240 -14.925   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.001 -13.404   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      18.678 -15.479   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      19.875 -14.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.636 -12.989   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.199 -12.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.959 -10.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.522 -10.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.282  -8.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.480  -7.872   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.240  -6.351   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.917  -8.425   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.157  -9.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.313 -15.064   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.552 -16.585   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      22.510 -14.096   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      23.947 -14.649   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.145 -13.681   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.582 -14.234   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.780 -13.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.217 -13.819   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.457 -15.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.259 -16.308   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.822 -15.755   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.187 -16.170   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      25.624 -16.723   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      22.989 -17.138   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   22   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   35   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoate	Generator

Chemical Formula

C₃₅H₄₃N₃O₇

Average Mass

617.7430 Da

Monoisotopic Mass

617.31010 Da

IUPAC Name

2-{2-[2-hexanamido-4-(4-hydroxyphenyl)butanamido]-4-(4-hydroxyphenyl)butanamido}-3-phenylpropanoic acid

Traditional Name

2-{2-[2-hexanamido-4-(4-hydroxyphenyl)butanamido]-4-(4-hydroxyphenyl)butanamido}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)NC(CCC1=CC=C(O)C=C1)C(=O)NC(CCC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C35H43N3O7/c1-2-3-5-10-32(41)36-29(21-15-24-11-17-27(39)18-12-24)33(42)37-30(22-16-25-13-19-28(40)20-14-25)34(43)38-31(35(44)45)23-26-8-6-4-7-9-26/h4,6-9,11-14,17-20,29-31,39-40H,2-3,5,10,15-16,21-23H2,1H3,(H,36,41)(H,37,42)(H,38,43)(H,44,45)

InChI Key

XFLVJFHNXBWJDL-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty amide
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.5	ALOGPS
logP	5.45	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.06 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	169.99 m³·mol⁻¹	ChemAxon
Polarizability	68.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

22297852

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid (NP0248854)

MOL for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

3D MOL for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

3D SDF for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

3D-SDF for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

PDB for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

3D PDB for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

SMILES for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

INCHI for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

Structure for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)

3D Structure for NP0248854 (2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyhexylidene)amino]-4-(4-hydroxyphenyl)butylidene}amino)-4-(4-hydroxyphenyl)butylidene]amino}-3-phenylpropanoic acid)