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Showing NP-Card for (2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate (NP0242330)

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Record Information
Version2.0
Created at2022-09-07 02:37:35 UTC
Updated at2022-09-07 02:37:35 UTC
NP-MRD IDNP0242330
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate
Description(2R)-3-methoxy-2-[(trimethylazaniumyl)methyl]propanoate belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Based on a literature review very few articles have been published on (2R)-3-methoxy-2-[(trimethylazaniumyl)methyl]propanoate.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)


  Mrv1652309072204372D          

 12 11  0  0  1  0            999 V2000
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2   6   1  12  -1
M  END
Download

3D MOL for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.7345   -1.1436    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -0.8509   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    0.4971   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    0.6825   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1568   -0.2155    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -0.2328    0.0752 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3640    0.4565    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.6445    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    0.2514   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.1241   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.9256   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    2.6504    0.5895 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8773   -0.9108    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -2.2305    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.5403   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    1.1717   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.6805    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    0.4465   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620   -1.2337    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.0624    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -0.1885    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677    1.3535    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.7223    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.2085   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -1.9810    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.7603   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836    1.3566   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.1222   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.1180   -1.4946 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  1  0
  6  8  1  0
  6  9  1  0
  4 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  CHG  2   6   1  12  -1
M  END
Download

3D SDF for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)


  Mrv1652309072204372D          

 12 11  0  0  1  0            999 V2000
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2   6   1  12  -1
M  END
> <DATABASE_ID>
NP0242330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@H](C[N+](C)(C)C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO3/c1-9(2,3)5-7(6-12-4)8(10)11/h7H,5-6H2,1-4H3/t7-/m1/s1

> <INCHI_KEY>
PAJPPKOLTBGLSP-SSDOTTSWSA-N

> <FORMULA>
C8H17NO3

> <MOLECULAR_WEIGHT>
175.228

> <EXACT_MASS>
175.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.922673950179927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-methoxy-2-[(trimethylazaniumyl)methyl]propanoate

> <JCHEM_LOGP>
-4.351829480805079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.176309087320986

> <JCHEM_PKA_STRONGEST_BASIC>
-4.108368945210313

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
68.62320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-methoxy-2-[(trimethylammonio)methyl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)

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PDB for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.620   0.000   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)
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SMILES for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)
COC[C@@H](C[N+](C)(C)C)C([O-])=O
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INCHI for NP0242330 ((2r)-3-methoxy-2-[(trimethylammonio)methyl]propanoate)
InChI=1S/C8H17NO3/c1-9(2,3)5-7(6-12-4)8(10)11/h7H,5-6H2,1-4H3/t7-/m1/s1
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View in JSmol
Synonyms
ValueSource
(2R)-3-Methoxy-2-[(trimethylazaniumyl)methyl]propanoic acidGenerator
Chemical FormulaC8H17NO3
Average Mass175.2280 Da
Monoisotopic Mass175.12084 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC[C@@H](C[N+](C)(C)C)C([O-])=O
InChI Identifier
InChI=1S/C8H17NO3/c1-9(2,3)5-7(6-12-4)8(10)11/h7H,5-6H2,1-4H3/t7-/m1/s1
InChI KeyPAJPPKOLTBGLSP-SSDOTTSWSA-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 tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassQuaternary ammonium salts  
Direct ParentTetraalkylammonium salts  
Alternative Parents
Substituents
  • Tetraalkylammonium salt
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic zwitterion
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162806209  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]