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Showing NP-Card for 2-Acetoxyethylamine. (NP0084551)

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Record Information
Version2.0
Created at2022-04-29 05:15:32 UTC
Updated at2022-04-29 05:15:32 UTC
NP-MRD IDNP0084551
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetoxyethylamine.
DescriptionO-Acetylethanolamine, also known as 2-acetoxyethylamine, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). O-Acetylethanolamine is a very strong basic compound (based on its pKa). Outside of the human body, O-Acetylethanolamine has been detected, but not quantified in, pulses. 2-Acetoxyethylamine. is found in Lens culinaris and Vicia faba. This could make O-acetylethanolamine a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084551 (2-Acetoxyethylamine.)


  Mrv0541 05061310252D          

  7  6  0  0  0  0            999 V2000
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for NP0084551 (2-Acetoxyethylamine.)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.7806    0.9137    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    0.0635    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.7012    1.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    0.0588    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.7647    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -0.6314    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    0.7024    0.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.0413    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    0.4149   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.8928   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.8234    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -0.6683    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.2977    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -1.0222   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    0.6805    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    1.1409   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
M  END
Download

3D SDF for NP0084551 (2-Acetoxyethylamine.)


  Mrv0541 05061310252D          

  7  6  0  0  0  0            999 V2000
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3

> <INCHI_KEY>
HBVZRPAKZOLBPL-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.698686162490755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethyl acetate

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-0.8744354669999999

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.22636787927409

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
25.362600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0084551 (2-Acetoxyethylamine.)

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PDB for NP0084551 (2-Acetoxyethylamine.)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.437  -1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    1    6    7                                                  
CONECT    5    2                                                            
CONECT    6    4                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0084551 (2-Acetoxyethylamine.)
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SMILES for NP0084551 (2-Acetoxyethylamine.)
CC(=O)OCCN
Download
INCHI for NP0084551 (2-Acetoxyethylamine.)
InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3
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View in JSmol
Synonyms
ValueSource
2-AcetoxyethylamineHMDB
2-Aminoethyl acetic acidGenerator
Chemical FormulaC4H9NO2
Average Mass103.1198 Da
Monoisotopic Mass103.06333 Da
IUPAC Name2-aminoethyl acetate
Traditional Name2-aminoethyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCCN
InChI Identifier
InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3
InChI KeyHBVZRPAKZOLBPL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lens culinarisPlant
Vicia fabaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Amino acid or derivatives
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • 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
logP-1.1ALOGPS
logP-0.87ChemAxon
logS0.68ALOGPS
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.36 m³·mol⁻¹ChemAxon
Polarizability10.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038394  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017745  
KNApSAcK IDNot Available
Chemspider ID101032  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound112720  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available