Np mrd loader

Showing NP-Card for n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid (NP0329880)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-12 14:42:27 UTC
Updated at2022-09-12 14:42:27 UTC
NP-MRD IDNP0329880
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid
Description96384-16-6 Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 96384-16-6.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)


  Mrv1652309122216422D          

 11 11  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4575    0.0966   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.1833   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.3418   -1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.6451   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.3666   -0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5563   -0.8455    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.0589    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.1344    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.3642    0.8410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    1.5114    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    2.7937   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.3727   -1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.3468    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.1901   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -2.2163   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275    0.1920   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -1.7799   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -0.6983    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -1.9846    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -1.2023   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.0349    2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    0.1345    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    3.5671    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  6
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
Download

3D SDF for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)


  Mrv1652309122216422D          

 11 11  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=N[C@H]1CCCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O2/c1-5(10)9-6-3-2-4-8-7(6)11/h6H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1

> <INCHI_KEY>
NXGOJJKVSDOOGU-LURJTMIESA-N

> <FORMULA>
C7H12N2O2

> <MOLECULAR_WEIGHT>
156.185

> <EXACT_MASS>
156.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.128657033290118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid

> <JCHEM_LOGP>
-2.305330190165826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.4190346480519205

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.352803144432532

> <JCHEM_PKA_STRONGEST_BASIC>
12.1841900222277

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
40.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)

Download
PDB for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)
Download
SMILES for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)
CC(O)=N[C@H]1CCCN=C1O
Download
INCHI for NP0329880 (n-[(3s)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid)
InChI=1S/C7H12N2O2/c1-5(10)9-6-3-2-4-8-7(6)11/h6H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H12N2O2
Average Mass156.1850 Da
Monoisotopic Mass156.08988 Da
IUPAC NameN-[(3S)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid
Traditional NameN-[(3S)-2-hydroxy-3,4,5,6-tetrahydropyridin-3-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)=N[C@H]1CCCN=C1O
InChI Identifier
InChI=1S/C7H12N2O2/c1-5(10)9-6-3-2-4-8-7(6)11/h6H,2-4H2,1H3,(H,8,11)(H,9,10)/t6-/m0/s1
InChI KeyNXGOJJKVSDOOGU-LURJTMIESA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids and derivatives  
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
    • 

  • Delta-lactam
    • 

  • Piperidinone
    • 

  • Piperidine
    • 

  • Acetamide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-2.3ChemAxon
pKa (Strongest Acidic)-4.4ChemAxon
pKa (Strongest Basic)12.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.18 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.5 m³·mol⁻¹ChemAxon
Polarizability16.13 ųChemAxon
Number of Rings1ChemAxon
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 ID57617943  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14289831  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]