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Showing NP-Card for N-(2-Furoyl)glycine methyl ester (NP0002874)

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Record Information
Version2.0
Created at2020-11-23 19:42:32 UTC
Updated at2021-08-12 19:52:23 UTC
NP-MRD IDNP0002874
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-(2-Furoyl)glycine methyl ester
Provided ByBMRBBMRB logo
Description Based on a literature review very few articles have been published on methyl 2-[(furan-2-yl)formamido]acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002874 (N-(2-Furoyl)glycine methyl ester)


     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.2967    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -2.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    2.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -3.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -3.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    3.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    3.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  1
  1 15  1  0
  1 16  1  0
  5 17  1  1
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D MOL for NP0002874 (N-(2-Furoyl)glycine methyl ester)

NP0002874
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.3428    0.2695   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.4913    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.1639    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.3264   -0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    0.3896    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.0455    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    0.5453    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    1.4600   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.1257   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.8685    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -0.9724   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.0229   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.5936   -1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    0.4993   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147    0.9473   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -0.7870   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.4859    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.2024    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.8056    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -1.4680    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -1.6354   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.1623   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0002874 (N-(2-Furoyl)glycine methyl ester)


     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.2967    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -1.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -2.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -2.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    2.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.0179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    2.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -3.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -3.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    3.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    3.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  1
  1 15  1  0
  1 16  1  0
  5 17  1  1
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
> <DATABASE_ID>
NP0002874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CNC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)

> <INCHI_KEY>
MPRFBNLQEYNYQK-UHFFFAOYSA-N

> <FORMULA>
C8H9NO4

> <MOLECULAR_WEIGHT>
183.163

> <EXACT_MASS>
183.053157774

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.35905900853551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(furan-2-yl)formamido]acetate

> <JCHEM_LOGP>
-0.26831381566666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.946939240665454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9694445692789566

> <JCHEM_POLAR_SURFACE_AREA>
68.54

> <JCHEM_REFRACTIVITY>
43.2777

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (furan-2-ylformamido)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002874 (N-(2-Furoyl)glycine methyl ester)

NP0002874
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.3428    0.2695   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.4913    0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.1639    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.3264   -0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    0.3896    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.0455    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    0.5453    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    1.4600   -0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.1257   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.8685    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -0.9724   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.0229   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    0.5936   -1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724    0.4993   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147    0.9473   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -0.7870   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    1.4859    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.2024    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.8056    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -1.4680    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -1.6354   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.1623   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

PDB for NP0002874 (N-(2-Furoyl)glycine methyl ester)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.531   2.667   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       9.863   1.127   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.864   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.530   3.437   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2   13                                                       
CONECT    5    7    9                                                       
CONECT    6    3    8   13                                                  
CONECT    7    5   10   12                                                  
CONECT    8    6    9   11                                                  
CONECT    9    5    8                                                       
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    1    7                                                       
CONECT   13    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for NP0002874 (N-(2-Furoyl)glycine methyl ester)

COMPND    NP0002874
HETATM    1  C1  UNL     1      -4.343   0.270  -0.678  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.508   0.491   0.461  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.153   0.164   0.422  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.732  -0.326  -0.658  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.264   0.390   1.605  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.067  -0.045   1.254  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.753   0.545   0.180  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.196   1.460  -0.476  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.116   0.126  -0.207  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.849  -0.868   0.427  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.077  -0.972  -0.222  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.010  -0.023  -1.221  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.837   0.594  -1.168  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.772   0.499  -1.613  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.215   0.947  -0.680  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.686  -0.787  -0.679  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.304   1.486   1.801  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.694  -0.202   2.428  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.491  -0.806   1.824  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.560  -1.468   1.263  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.903  -1.635  -0.010  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.811   0.162  -1.922  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   17   18
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   10   10   13
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   22
END
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SMILES for NP0002874 (N-(2-Furoyl)glycine methyl ester)

COC(=O)CNC(=O)C1=CC=CO1
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INCHI for NP0002874 (N-(2-Furoyl)glycine methyl ester)

InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)
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Synonyms
ValueSource
Methyl 2-[(furan-2-yl)formamido]acetic acidGenerator
Chemical FormulaC8H9NO4
Average Mass183.1630 Da
Monoisotopic Mass183.05316 Da
IUPAC Namemethyl 2-[(furan-2-yl)formamido]acetate
Traditional Namemethyl (furan-2-ylformamido)acetate
CAS Registry NumberNot Available
SMILES
COC(=O)CNC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)
InChI KeyMPRFBNLQEYNYQK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.27ChemAxon
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.54 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.28 m³·mol⁻¹ChemAxon
Polarizability17.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID452547
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References