NP-MRD: Showing NP-Card for (2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate (NP0259593)

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Record Information

Version

2.0

Created at

2022-09-08 01:31:11 UTC

Updated at

2022-09-08 01:31:11 UTC

NP-MRD ID

NP0259593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate

Description

Pestalamine A belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review very few articles have been published on Pestalamine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203312D          

 28 29  0  0  1  0            999 V2000
   -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
    0.0000   -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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -7.4974    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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -2.5179    4.0060   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    2.6007    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    2.1033    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.8014    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -0.3104    0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.7080    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    0.0314    1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.9802    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.7067   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -2.2051   -0.8360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -3.8600   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -4.3204   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -3.6162   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -2.4395    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.7230    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.6127    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -2.1357    0.3649 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9309   -1.9694   -0.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -1.2809    0.4017 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7440   -1.9128   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    0.0574    0.1441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.0989    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917    0.7966    2.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.4823    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    2.9846   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    4.3398   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    4.6162    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    3.4934    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    4.6765    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    4.3374   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    3.8976   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    1.9589   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    2.6495    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    2.9015    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.9870   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142    0.5807    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    0.8903    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -1.7215   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -2.3358   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -4.4066   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -5.2358   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -4.0296    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -1.2549    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -1.0445    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -3.1585    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.6512   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3745    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -2.9414   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -2.0367   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433   -1.3944   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    2.3960   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    5.0728   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    5.6067    1.4266 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 14  8  1  0
 28 24  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  1
 20 48  1  0
 20 49  1  0
 20 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv1652309082203312D          

 28 29  0  0  1  0            999 V2000
   -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
    0.0000   -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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -7.4974    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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C1=C(N)C=CC=C1\C=C/[C@@H](O)[C@@H](C)OC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO6/c1-3-4-12-27-21(25)19-15(7-5-8-16(19)22)10-11-17(23)14(2)28-20(24)18-9-6-13-26-18/h5-11,13-14,17,23H,3-4,12,22H2,1-2H3/b11-10-/t14-,17-/m1/s1

> <INCHI_KEY>
OQSXRPBCVKZSHQ-JGYUQMGLSA-N

> <FORMULA>
C21H25NO6

> <MOLECULAR_WEIGHT>
387.432

> <EXACT_MASS>
387.168187529

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52597702457484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4Z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate

> <JCHEM_LOGP>
4.3060483220000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.229874336219126

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.794262874675585

> <JCHEM_PKA_STRONGEST_BASIC>
2.0716869606528805

> <JCHEM_POLAR_SURFACE_AREA>
111.99000000000001

> <JCHEM_REFRACTIVITY>
106.38599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4Z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.249 -13.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.773 -15.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.233 -15.460   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.757 -13.995   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   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅NO₆

Average Mass

387.4320 Da

Monoisotopic Mass

387.16819 Da

IUPAC Name

(2R,3R,4Z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate

Traditional Name

(2R,3R,4Z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C1=C(N)C=CC=C1\C=C/[C@@H](O)[C@@H](C)OC(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C21H25NO6/c1-3-4-12-27-21(25)19-15(7-5-8-16(19)22)10-11-17(23)14(2)28-20(24)18-9-6-13-26-18/h5-11,13-14,17,23H,3-4,12,22H2,1-2H3/b11-10-/t14-,17-/m1/s1

InChI Key

OQSXRPBCVKZSHQ-JGYUQMGLSA-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 benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Cinnamyl alcohol
Furoic acid ester
Furoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Styrene
Heteroaromatic compound
Vinylogous amide
Furan
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.31	ChemAxon
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.39 m³·mol⁻¹	ChemAxon
Polarizability	40.53 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

78438096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102217969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate (NP0259593)

MOL for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

3D MOL for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

3D SDF for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

3D-SDF for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

PDB for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

3D PDB for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

SMILES for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

INCHI for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

Structure for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)

3D Structure for NP0259593 ((2r,3r,4z)-5-[3-amino-2-(butoxycarbonyl)phenyl]-3-hydroxypent-4-en-2-yl furan-2-carboxylate)