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Showing NP-Card for (1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate (NP0044214)

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Record Information
Version1.0
Created at2021-12-17 00:29:38 UTC
Updated at2021-12-17 00:29:38 UTC
NP-MRD IDNP0044214
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate
DescriptionCHEMBL2375797 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on CHEMBL2375797.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)


  Mrv1652312172101292D          

 17 16  0  0  0  0            999 V2000
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
Download

3D MOL for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)

     RDKit          3D

 37 36  0  0  0  0  0  0  0  0999 V2000
    4.9041    0.5886    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.1584   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -1.3088   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.4084    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.0335   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -0.5156   -1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    0.0709    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.3415   -0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1420    0.8003   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.8231    0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    1.9398   -0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    2.0050   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    3.1647   -1.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    2.0850   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -1.5252    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -1.9277   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -1.3170    1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    0.2877    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    0.0120   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    1.6810    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.7163   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.5862   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -1.6322   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -1.8549    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.1543    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    1.4973    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.7198   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    1.9874   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624    3.7875   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    3.3801   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -2.3777    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -2.9779   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -1.8482    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -1.3025   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -1.0569    2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098   -0.6135    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -2.3001    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8 15  1  0
 15 16  1  0
 15 17  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  8 27  1  6
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
M  END
Download

3D SDF for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)


  Mrv1652312172101292D          

 17 16  0  0  0  0            999 V2000
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC(C(C)C)C(=N\O)\C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4/c1-6(2)5-8(14)17-10(7(3)4)9(13-16)11(12)15/h6-7,10,16H,5H2,1-4H3,(H2,12,15)/b13-9-

> <INCHI_KEY>
CYFXYPOYWBHJDO-LCYFTJDESA-N

> <FORMULA>
C11H20N2O4

> <MOLECULAR_WEIGHT>
244.291

> <EXACT_MASS>
244.142307132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.535508325698096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-carbamoyl-1-(hydroxyimino)-3-methylbutan-2-yl 3-methylbutanoate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.7806715620000002

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.08570273654204

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.30351111431666

> <JCHEM_PKA_STRONGEST_BASIC>
-1.282745163832947

> <JCHEM_POLAR_SURFACE_AREA>
101.97999999999999

> <JCHEM_REFRACTIVITY>
61.75330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-carbamoyl-1-(hydroxyimino)-3-methylbutan-2-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)

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PDB for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)
HEADER    PROTEIN                                 17-DEC-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-DEC-21         0                                  
HETATM    1  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.620   5.335   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.470   6.668   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       9.240   8.002   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.930   9.336   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       4.620   8.002   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)
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SMILES for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)
CC(C)CC(=O)OC(C(C)C)C(=N\O)\C(N)=O
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INCHI for NP0044214 ((1Z)‐1‐carbamoyl‐1‐(hydroxyimino)‐3‐methylbutan‐2‐yl 3‐methylbutanoate)
InChI=1S/C11H20N2O4/c1-6(2)5-8(14)17-10(7(3)4)9(13-16)11(12)15/h6-7,10,16H,5H2,1-4H3,(H2,12,15)/b13-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H20N2O4
Average Mass244.2910 Da
Monoisotopic Mass244.14231 Da
IUPAC Name(1Z)-1-carbamoyl-1-(hydroxyimino)-3-methylbutan-2-yl 3-methylbutanoate
Traditional Name(1Z)-1-carbamoyl-1-(hydroxyimino)-3-methylbutan-2-yl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)OC(C(C)C)C(=N\O)\C(N)=O
InChI Identifier
InChI=1S/C11H20N2O4/c1-6(2)5-8(14)17-10(7(3)4)9(13-16)11(12)15/h6-7,10,16H,5H2,1-4H3,(H2,12,15)/b13-9-
InChI KeyCYFXYPOYWBHJDO-LCYFTJDESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Fatty amide
    • 

  • Ketoxime
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Primary carboxylic acid amide
    • 

  • Oxime
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP0.76ALOGPS
logP1.78ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)5.3ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area101.98 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.75 m³·mol⁻¹ChemAxon
Polarizability25.54 ųChemAxon
Number of Rings0ChemAxon
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 ID30771154  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71712816  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available