NP-MRD: Showing NP-Card for 4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid (NP0268688)

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Record Information

Version

2.0

Created at

2022-09-08 13:53:34 UTC

Updated at

2022-09-08 13:53:34 UTC

NP-MRD ID

NP0268688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid

Description

4-Butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid is found in Scaphium affine. 4-Butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507162D          

 26 27  0  0  0  0            999 V2000
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    7.0711   -0.2352   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660   -0.1419    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -0.2669    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.8417    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    0.9032    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -0.0458   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.1279   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.0938    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -1.1047   -0.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3993   -0.6716    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.0154   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -1.7308   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -0.6092   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434   -1.5804   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -1.2586   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176   -2.1809   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084   -0.0234   -0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718    0.9388    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    2.2286    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    3.2054    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    2.9317    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    1.6533   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    0.6488   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -2.1982    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.5377    1.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.8175    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446    0.7650   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1594   -0.4669   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -1.0409   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    0.8523    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   -0.8944    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.1486    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598   -1.2546    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.7838   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    1.8050    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.9349   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902    0.4496    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -1.5562   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -0.1276    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991   -2.5883   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949    0.2258    0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    2.5045    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    4.2328    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    3.7479    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    1.4750   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -3.5984    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  9 24  1  0
 24 26  1  0
 24 25  2  0
 23 13  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  6
 10 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 26 46  1  0
M  END


  Mrv1533004241507162D          

 26 27  0  0  0  0            999 V2000
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)CC(NC(=O)C1=CC(=O)NC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c1-2-3-8-26-16(22)10-14(18(24)25)20-17(23)12-9-15(21)19-13-7-5-4-6-11(12)13/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,21)(H,20,23)(H,24,25)

> <INCHI_KEY>
YUEGCMDJZXZCID-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.366

> <EXACT_MASS>
360.132136372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.844698782028516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butoxy-4-oxo-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]butanoic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.3796917090000003

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.182869851160433

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5901517469407143

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9120969211557483

> <JCHEM_POLAR_SURFACE_AREA>
121.8

> <JCHEM_REFRACTIVITY>
93.2539

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-butoxy-4-oxo-2-[(2-oxo-1H-quinolin-4-yl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.005   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      25.340   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.674  -1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.341   4.620   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      30.675   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.340  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      22.673  -2.310   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   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   13   18                                                  
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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Synonyms

Value	Source
4-Butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoate	Generator

Chemical Formula

C₁₈H₂₀N₂O₆

Average Mass

360.3660 Da

Monoisotopic Mass

360.13214 Da

IUPAC Name

4-butoxy-4-oxo-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]butanoic acid

Traditional Name

4-butoxy-4-oxo-2-[(2-oxo-1H-quinolin-4-yl)formamido]butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC(NC(=O)C1=CC(=O)NC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C18H20N2O6/c1-2-3-8-26-16(22)10-14(18(24)25)20-17(23)12-9-15(21)19-13-7-5-4-6-11(12)13/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,21)(H,20,23)(H,24,25)

InChI Key

YUEGCMDJZXZCID-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
Scaphium affine	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Quinoline-4-carboxamide
Dihydroquinolone
Dihydroquinoline
Quinoline
Pyridine carboxylic acid or derivatives
Fatty acid ester
Pyridinone
Dicarboxylic acid or derivatives
Pyridine
Fatty acyl
Benzenoid
Heteroaromatic compound
Lactam
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.59	ALOGPS
logP	1.38	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.25 m³·mol⁻¹	ChemAxon
Polarizability	35.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

12112940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid (NP0268688)

MOL for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

3D MOL for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

3D SDF for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

3D-SDF for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

PDB for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

3D PDB for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

SMILES for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

INCHI for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

Structure for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)

3D Structure for NP0268688 (4-butoxy-2-{[hydroxy(2-hydroxyquinolin-4-yl)methylidene]amino}-4-oxobutanoic acid)