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Showing NP-Card for N-Ethylglycine (NP0084252)

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Record Information
Version2.0
Created at2022-04-29 05:02:41 UTC
Updated at2022-04-29 05:02:41 UTC
NP-MRD IDNP0084252
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Ethylglycine
DescriptionN-Ethylglycine, also known as etgly, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). N-Ethylglycine is found in Pogostemon cablin and Triticum aestivum . N-Ethylglycine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084252 (N-Ethylglycine)


  Mrv1652304062013072D          

  7  6  0  0  0  0            999 V2000
   -1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0000    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
    2.1440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
Download

3D MOL for NP0084252 (N-Ethylglycine)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.0605   -0.6989   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    0.5508    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    0.8873   -0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -0.0236    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.3915   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    1.3825   -1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -0.3588   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.4703   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -1.0850    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -0.5234   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    0.3466    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    1.4145    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.0833   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.0367    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.0576   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -0.8757    0.4972 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  7  1  0
  5  6  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
M  END
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3D SDF for NP0084252 (N-Ethylglycine)


  Mrv1652304062013072D          

  7  6  0  0  0  0            999 V2000
   -1.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.0000    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
    2.1440    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)

> <INCHI_KEY>
YPIGGYHFMKJNKV-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.651961831692427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(ethylamino)acetic acid

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-2.8294405628567305

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.195426119452501

> <JCHEM_PKA_STRONGEST_BASIC>
10.425872648298627

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
25.526600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0084252 (N-Ethylglycine)

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PDB for NP0084252 (N-Ethylglycine)
HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -2.668   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.668   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       4.002   0.770   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.668  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6    7                                                  
CONECT    5    2    3                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0084252 (N-Ethylglycine)
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SMILES for NP0084252 (N-Ethylglycine)
CCNCC(O)=O
Download
INCHI for NP0084252 (N-Ethylglycine)
InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
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View in JSmol
Synonyms
ValueSource
EtGlyChEBI
2-Ethylaminoacetic acidHMDB
Chemical FormulaC4H9NO2
Average Mass103.1198 Da
Monoisotopic Mass103.06333 Da
IUPAC Name2-(ethylamino)acetic acid
Traditional NameN-ethylglycine
CAS Registry NumberNot Available
SMILES
CCNCC(O)=O
InChI Identifier
InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChI KeyYPIGGYHFMKJNKV-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
Pogostemon cablinLOTUS Database
Triticum aestivumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-2.5ALOGPS
logP-2.8ChemAxon
logS0.41ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.53 m³·mol⁻¹ChemAxon
Polarizability10.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041945  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID280126  
KEGG Compound IDC11735  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlpha-Aminobutyric acid  
METLIN IDNot Available
PubChem Compound6992079  
PDB IDNot Available
ChEBI ID15620  
Good Scents IDNot Available
References
General ReferencesNot Available