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Showing NP-Card for (2s)-3,3-dimethylaziridine-2-carboxylic acid (NP0248970)

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Record Information
Version1.0
Created at2022-09-07 11:24:23 UTC
Updated at2022-09-07 11:24:23 UTC
NP-MRD IDNP0248970
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-3,3-dimethylaziridine-2-carboxylic acid
DescriptionPleurocybellaziridin belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. (2s)-3,3-dimethylaziridine-2-carboxylic acid is found in Pleurocybella porrigens. Based on a literature review very few articles have been published on Pleurocybellaziridin.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)


  Mrv1652309072213242D          

  8  8  0  0  1  0            999 V2000
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.1743    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7189   -0.9670   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.0995   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    1.2739   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -0.2188    1.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.7273    0.2275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0113   -0.0707    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.7828    0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    1.3003    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.9579   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.4902    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.9927    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.1639   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    1.9934   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    1.6475   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.9572    1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -1.8399    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    1.7249   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  6  7  2  0
  5  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  1
  8 17  1  0
M  END
Download

3D SDF for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)


  Mrv1652309072213242D          

  8  8  0  0  1  0            999 V2000
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    0.1743    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)N[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8)/t3-/m1/s1

> <INCHI_KEY>
LQNRQHXPYZSWHH-GSVOUGTGSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.132

> <EXACT_MASS>
115.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.472508800997545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3,3-dimethylaziridine-2-carboxylic acid

> <JCHEM_LOGP>
-1.9395391315205197

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7976754640901507

> <JCHEM_PKA_STRONGEST_BASIC>
6.435087337765232

> <JCHEM_POLAR_SURFACE_AREA>
59.24000000000001

> <JCHEM_REFRACTIVITY>
27.611300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3,3-dimethylaziridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)

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PDB for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)
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       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.215   0.325   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.659  -1.985   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.993   0.325   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    2    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)
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SMILES for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)
CC1(C)N[C@@H]1C(O)=O
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INCHI for NP0248970 ((2s)-3,3-dimethylaziridine-2-carboxylic acid)
InChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8)/t3-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H9NO2
Average Mass115.1320 Da
Monoisotopic Mass115.06333 Da
IUPAC Name(2S)-3,3-dimethylaziridine-2-carboxylic acid
Traditional Name(2S)-3,3-dimethylaziridine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)N[C@@H]1C(O)=O
InChI Identifier
InChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8)/t3-/m1/s1
InChI KeyLQNRQHXPYZSWHH-GSVOUGTGSA-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
Pleurocybella porrigensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Aziridinecarboxylic acid
    • 

  • Amino acid
    • 

  • Aziridine
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • 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-1.9ChemAxon
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)6.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area59.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.61 m³·mol⁻¹ChemAxon
Polarizability11.47 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 ID78442764  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53235787  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]