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Showing NP-Card for 3,3-dimethylaziridine-2-carboxylic acid (NP0175314)

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Record Information
Version1.0
Created at2022-09-03 12:44:26 UTC
Updated at2022-09-03 12:44:26 UTC
NP-MRD IDNP0175314
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,3-dimethylaziridine-2-carboxylic acid
Description3,3-Dimethylaziridine-2-carboxylic acid 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). 3,3-dimethylaziridine-2-carboxylic acid is found in Pleurocybella porrigens. It was first documented in 2022 (PMID: 36057425). Based on a literature review a significant number of articles have been published on 3,3-Dimethylaziridine-2-carboxylic acid (PMID: 36057144) (PMID: 36057394) (PMID: 36057372) (PMID: 36057360) (PMID: 36057329) (PMID: 36057217).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0175314 (3,3-dimethylaziridine-2-carboxylic acid)


  Mrv1652309032214442D          

  8  8  0  0  0  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  0  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  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for NP0175314 (3,3-dimethylaziridine-2-carboxylic acid)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7835   -0.9730   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.1379    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    1.3361    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.7762    1.3580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -0.5941    0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8919    0.2670    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    1.3127    0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.0591   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.2548    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.9354   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.4177   -1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    1.8839   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    1.5422    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.7083    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.2387    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.5058   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.1575   -0.2047 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  6
  8 17  1  0
M  END
Download

3D SDF for NP0175314 (3,3-dimethylaziridine-2-carboxylic acid)


  Mrv1652309032214442D          

  8  8  0  0  0  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  0  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  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)NC1C(O)=O

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

> <INCHI_KEY>
LQNRQHXPYZSWHH-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.132

> <EXACT_MASS>
115.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.54202124112932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylaziridine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-1.9395391315205197

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7976754640901524

> <JCHEM_PKA_STRONGEST_BASIC>
6.43508733776523

> <JCHEM_POLAR_SURFACE_AREA>
59.24000000000001

> <JCHEM_REFRACTIVITY>
27.611300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethylaziridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0175314 (3,3-dimethylaziridine-2-carboxylic acid)

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PDB for NP0175314 (3,3-dimethylaziridine-2-carboxylic acid)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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 NP0175314 (3,3-dimethylaziridine-2-carboxylic acid)
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SMILES for NP0175314 (3,3-dimethylaziridine-2-carboxylic acid)
CC1(C)NC1C(O)=O
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INCHI for NP0175314 (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)
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View in JSmol
Synonyms
ValueSource
3,3-Dimethylaziridine-2-carboxylateGenerator
Chemical FormulaC5H9NO2
Average Mass115.1320 Da
Monoisotopic Mass115.06333 Da
IUPAC Name3,3-dimethylaziridine-2-carboxylic acid
Traditional Name3,3-dimethylaziridine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)NC1C(O)=O
InChI Identifier
InChI=1S/C5H9NO2/c1-5(2)3(6-5)4(7)8/h3,6H,1-2H3,(H,7,8)
InChI KeyLQNRQHXPYZSWHH-UHFFFAOYSA-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 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
    • 

  • Aziridinecarboxylic acid
    • 

  • Amino acid
    • 

  • Aziridine
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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-2.2ALOGPS
logP-1.9ChemAxon
logS0.5ALOGPS
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
Polarizability11.54 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 ID32976699  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55287082  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yao L, Zhao R, He S, Feng Q, Qiao Y, Wang P, Li J: Effects of salvianolic acid A and salvianolic acid B in renal interstitial fibrosis via PDGF-C/PDGFR-alpha signaling pathway. Phytomedicine. 2022 Aug 27;106:154414. doi: 10.1016/j.phymed.2022.154414. [PubMed:36057144  ] 
  2. Wang G, Wang F, Pei H, Li M, Bai F, Lei C, Dang R: Genome-wide analysis reveals selection signatures for body size and drought adaptation in Liangzhou donkey. Genomics. 2022 Aug 31;114(6):110476. doi: 10.1016/j.ygeno.2022.110476. [PubMed:36057425  ] 
  3. Chowdhury A, Lewin MR, Carter RW, Casewell NR, Fry BG: Keel venom: Rhabdophis subminiatus (Red-Necked Keelback) venom pathophysiologically affects diverse blood clotting pathways. Toxicon. 2022 Oct 30;218:19-24. doi: 10.1016/j.toxicon.2022.08.017. Epub 2022 Aug 31. [PubMed:36057394  ] 
  4. Neri-Castro E, Zarzosa V, Colis-Torres A, Fry BG, Olvera-Rodriguez A, Jones J, Reyes-Velasco J, Zamudio F, Borja M, Alagon A, Lomonte B: Proteomic and toxicological characterization of the venoms of the most enigmatic group of rattlesnakes: The long-tailed rattlesnakes. Biochimie. 2022 Aug 31. pii: S0300-9084(22)00219-X. doi: 10.1016/j.biochi.2022.08.015. [PubMed:36057372  ] 
  5. Bora RE, Genc Bilgicli H, Uc EM, Alagoz MA, Zengin M, Gulcin I: Synthesis, characterization, evaluation of metabolic enzyme inhibitors and in silico studies of thymol based 2-amino thiol and sulfonic acid compounds. Chem Biol Interact. 2022 Oct 1;366:110134. doi: 10.1016/j.cbi.2022.110134. Epub 2022 Aug 31. [PubMed:36057360  ] 
  6. Sun H, Yi Z, Jeyakumar P, Xia C, Feng Y, Lam SS, Sonne C, Wang H, Shi W: Citric acid modified biochar application at a low dosage can synchronically mitigate the nitrogenous gas pollutants emission from rice paddy soils. Environ Pollut. 2022 Nov 1;312:120068. doi: 10.1016/j.envpol.2022.120068. Epub  2022 Aug 31. [PubMed:36057329  ] 
  7. Yamaji R, Nakagawa O, Kishimoto Y, Fujii A, Matsumura T, Nakayama T, Kamada H, Osawa T, Yamaguchi T, Obika S: Synthesis and physical and biological properties of 1,3-diaza-2-oxophenoxazine-conjugated oligonucleotides. Bioorg Med Chem. 2022 Oct 15;72:116972. doi: 10.1016/j.bmc.2022.116972. Epub 2022  Aug 25. [PubMed:36057217  ] 
  8. Farooq MQ, Ocana-Rios I, Anderson JL: Analysis of persistent contaminants and personal care products by dispersive liquid-liquid microextraction using hydrophobic magnetic deep eutectic solvents. J Chromatogr A. 2022 Oct 11;1681:463429. doi: 10.1016/j.chroma.2022.463429. Epub  2022 Aug 23. [PubMed:36057209  ] 
  9. Deng L, Zhou ZH: Chiral Supramolecular Microporous Thio-Oxomolybdenum(V) Tartrates for the Selective Adsorptions of Gases. Inorg Chem. 2022 Sep 19;61(37):14787-14799. doi: 10.1021/acs.inorgchem.2c02283.  Epub 2022 Sep 3. [PubMed:36057097  ] 
  10. Ikeda T, Nishida A, Yamano M, Kimura I: Short-chain fatty acid receptors and gut microbiota as therapeutic targets in metabolic, immune, and neurological diseases. Pharmacol Ther. 2022 Nov;239:108273. doi: 10.1016/j.pharmthera.2022.108273. Epub  2022 Aug 31. [PubMed:36057320  ] 
  11. Gaeini Z, Bahadoran Z, Mirmiran P: Saturated Fatty Acid Intake and Risk of Type 2 Diabetes: An Updated Systematic Review and Dose-Response Meta-Analysis of Cohort Studies. Adv Nutr. 2022 Dec 22;13(6):2125-2135. doi: 10.1093/advances/nmac071. [PubMed:36056919  ] 
  12. Chrzanowska A, Nosach LV, Voronin EF, Derylo-Marczewska A, Wasilewska M: Effect of geometric modification of fumed nanoscale silica for medical applications on adsorption of human serum albumin: Physicochemical and surface properties. Int J Biol Macromol. 2022 Nov 1;220:1294-1308. doi:  10.1016/j.ijbiomac.2022.08.183. Epub 2022 Aug 31. [PubMed:36057298  ] 
  13. Pinto I, Duarte C, Vilabril F, Brito I: Impact of Hyaluronic Acid Treatment on Rhizarthrosis: a Systematic Review. ARP Rheumatol. 2022 Jul 1. [PubMed:36056925  ] 
  14. Wu J, Pan L: Study on the effect of Pogostemon cablin Benth on skin aging based on network pharmacology. Curr Comput Aided Drug Des. 2022 Sep 1. doi: 10.2174/1573409918666220901120750. [PubMed:36056869  ] 
  15. Chaudhary R, Gupta S, Chauhan S: Protein Uncoupling as an Innovative Practice in Diabetes Mellitus Treatment: A Metabolic Disorder. Endocr Metab Immune Disord Drug Targets. 2023;23(4):494-502. doi:  10.2174/1871530322666220902143401. [PubMed:36056854  ] 
  16. LOTUS database [Link]