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Showing NP-Card for (Z)-2-methyl-peroxyaminoacrylate (NP0334296)

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Record Information
Version2.0
Created at2024-09-09 23:02:43 UTC
Updated at2024-09-09 23:02:43 UTC
NP-MRD IDNP0334296
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-2-methyl-peroxyaminoacrylate
Description(Z)-2-methyl-peroxyaminoacrylate, also known as (Z)-2-hydroxy-3-peroxyaminoacrylic acid, is a member of the class of compounds known as peroxycarboxylic acids. Peroxycarboxylic acids are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group) (z)-2-methyl-peroxyaminoacrylate is soluble (in water) and a very weakly acidic compound (based on its pKa). (Z)-2-methyl-peroxyaminoacrylate can be found in a number of food items such as common buckwheat, alaska blueberry, tinda, and common pea, which makes (z)-2-methyl-peroxyaminoacrylate a potential biomarker for the consumption of these food products (z)-2-methyl-peroxyaminoacrylate may be a unique E.Coli metabolite.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)


  Mrv0541 10101211172D          

  9  8  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
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3D MOL for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)

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3D SDF for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)

  Mrv0541 10101211172D          

  9  8  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(N)=C(/C)C(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-

> <INCHI_KEY>
DYYSAMFOJRGAMQ-IHWYPQMZSA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.598872528972912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-amino-2-methylprop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.1467260036666666

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.359317465366349

> <JCHEM_PKA_STRONGEST_BASIC>
3.7096961901667274

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
26.920700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-amino-2-methylprop-2-eneperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)
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PDB for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)
HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    5    9                                                  
CONECT    3    1    2    4                                                  
CONECT    4    3    6    8                                                  
CONECT    5    2                                                            
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    4    7                                                       
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)
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SMILES for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)
[H]\C(N)=C(/C)C(=O)OO
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INCHI for NP0334296 ((Z)-2-methyl-peroxyaminoacrylate)
InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-
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Synonyms
ValueSource
(Z)-2-Hydroxy-3-peroxyaminoacrylateChEBI
(Z)-2-Hydroxy-3-peroxyaminoacrylic acidGenerator
(Z)-2-Methyl-peroxyaminoacrylic acidGenerator
(Z)-2-Methylperoxyaminoacrylic acidGenerator
Chemical FormulaC4H7NO3
Average Mass117.1033 Da
Monoisotopic Mass117.04259 Da
IUPAC Name(2Z)-3-amino-2-methylprop-2-eneperoxoic acid
Traditional Name(2Z)-3-amino-2-methylprop-2-eneperoxoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(N)=C(/C)C(=O)OO
InChI Identifier
InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-
InChI KeyDYYSAMFOJRGAMQ-IHWYPQMZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassPeroxycarboxylic acids and derivatives  
Direct ParentPeroxycarboxylic acids  
Alternative Parents
Substituents
  • Peroxycarboxylic acid
    • 

  • Vinylogous amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Hydroperoxide
    • 

  • Enamine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Peroxol
    • 

  • Allylamine
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Primary amine
    • 

  • Organic salt
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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-0.35ALOGPS
logP-0.15ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)7.36ChemAxon
pKa (Strongest Basic)3.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030178  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC20250  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56927732  
PDB IDNot Available
ChEBI ID63250  
Good Scents IDNot Available
References
General References