NP-MRD: Showing NP-Card for n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine (NP0292277)

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Record Information

Version

2.0

Created at

2022-09-09 23:44:02 UTC

Updated at

2022-09-09 23:44:02 UTC

NP-MRD ID

NP0292277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine

Description

AC1LBJ9M belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine is found in Lathyrus tingitanus. AC1LBJ9M is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  N   UNK     0      -7.721   3.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.249   4.747   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.916   4.747   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.582   2.437   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -3.913   2.445   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.420   2.125   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.046   0.718   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇H₁₄N₄O₂

Average Mass

186.2150 Da

Monoisotopic Mass

186.11168 Da

IUPAC Name

N-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine

Traditional Name

N-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine

CAS Registry Number

Not Available

SMILES

NC1CC(CCNC(N)=N)OC1=O

InChI Identifier

InChI=1S/C7H14N4O2/c8-5-3-4(13-6(5)12)1-2-11-7(9)10/h4-5H,1-3,8H2,(H4,9,10,11)

InChI Key

COAPUBTWIYAVKW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lathyrus tingitanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Guanidine
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.5	ALOGPS
logP	-1.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	12.36	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.61 m³·mol⁻¹	ChemAxon
Polarizability	18.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

536750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine (NP0292277)

MOL for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

3D MOL for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

3D SDF for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

3D-SDF for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

PDB for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

3D PDB for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

SMILES for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

INCHI for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

Structure for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)

3D Structure for NP0292277 (n-[2-(4-amino-5-oxooxolan-2-yl)ethyl]guanidine)