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Showing NP-Card for n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid (NP0295003)

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Record Information
Version2.0
Created at2022-09-10 03:47:28 UTC
Updated at2022-09-10 03:47:29 UTC
NP-MRD IDNP0295003
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid
DescriptionSCHEMBL11073459 belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid is found in Streptomyces globisporus. Based on a literature review very few articles have been published on SCHEMBL11073459.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)


  Mrv1652309102205472D          

 11 10  0  0  0  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   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   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
M  END
Download

3D MOL for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.4877    1.7743    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    0.7389    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.6676   -1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -0.0612    0.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0708    0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9883   -2.0856   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -2.6694    0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.5919   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.4121   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -0.1310    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.7348   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.7034    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    2.7711    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    1.6913    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.4605   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.6269    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -1.6517   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -2.9300   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -3.5414   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -1.4919   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.2593   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    0.5894   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    0.7050    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.6594    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -0.8824    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    1.7636    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242    2.4424    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    2.1985   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
  9  8  1  0
  8  5  1  0
  5  6  1  0
  6  7  1  0
  5  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
  9 22  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
  8 20  1  0
  8 21  1  0
  5 16  1  1
  6 17  1  0
  6 18  1  0
  7 19  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
M  END
Download

3D SDF for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)


  Mrv1652309102205472D          

 11 10  0  0  0  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   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   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   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  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
M  END
> <DATABASE_ID>
NP0295003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(CO)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2/c1-6(2)4-8(5-10)9-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,9,11)

> <INCHI_KEY>
JEYBTEGKLABASW-UHFFFAOYSA-N

> <FORMULA>
C8H17NO2

> <MOLECULAR_WEIGHT>
159.229

> <EXACT_MASS>
159.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.294809935817515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid

> <JCHEM_LOGP>
0.993575033666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.096982768498837

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.621849533875585

> <JCHEM_PKA_STRONGEST_BASIC>
4.279648992585052

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
44.269000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)

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PDB for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310   4.414   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.976   2.104   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.976  -0.976   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.977  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)
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SMILES for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)
CC(C)CC(CO)N=C(C)O
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INCHI for NP0295003 (n-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid)
InChI=1S/C8H17NO2/c1-6(2)4-8(5-10)9-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,9,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H17NO2
Average Mass159.2290 Da
Monoisotopic Mass159.12593 Da
IUPAC NameN-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid
Traditional NameN-(1-hydroxy-4-methylpentan-2-yl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(CO)N=C(C)O
InChI Identifier
InChI=1S/C8H17NO2/c1-6(2)4-8(5-10)9-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,9,11)
InChI KeyJEYBTEGKLABASW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces globisporusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentAcetamides  
Alternative Parents
Substituents
  • Acetamide
    • 

  • Secondary carboxylic acid amide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP0.99ChemAxon
pKa (Strongest Acidic)6.62ChemAxon
pKa (Strongest Basic)4.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.27 m³·mol⁻¹ChemAxon
Polarizability18.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID25467142  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53833043  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]