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Showing NP-Card for n-(3-aminopropyl)-n-hydroxyacetamide (NP0330305)

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Record Information
Version1.0
Created at2022-09-12 15:31:29 UTC
Updated at2022-09-12 15:31:29 UTC
NP-MRD IDNP0330305
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(3-aminopropyl)-n-hydroxyacetamide
DescriptionN-(3-aminopropyl)-N-hydroxyacetamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. n-(3-aminopropyl)-n-hydroxyacetamide is found in Trypanosoma brucei. Based on a literature review very few articles have been published on N-(3-aminopropyl)-N-hydroxyacetamide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)


  Mrv1652309122217312D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3458    1.0736    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.4088    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -1.0095    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -1.1259   -0.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -2.4671   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -0.4783   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.2207   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.4620   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013    0.6960    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    1.4083   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    1.4763   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    1.4508    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -2.7938   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -1.1708   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    0.4868   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -1.1962    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    0.3996    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.1630   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    1.4382   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    0.5330    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    1.6096    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
M  END
Download

3D SDF for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)


  Mrv1652309122217312D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N(O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3

> <INCHI_KEY>
GESGFMPICZBILN-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O2

> <MOLECULAR_WEIGHT>
132.163

> <EXACT_MASS>
132.089877634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.845966945659118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-aminopropyl)-N-hydroxyacetamide

> <JCHEM_LOGP>
-2.5048798962026986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.342764293856124

> <JCHEM_PKA_STRONGEST_BASIC>
9.522513114537395

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
33.9424

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-aminopropyl)-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)

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PDB for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)
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SMILES for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)
CC(=O)N(O)CCCN
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INCHI for NP0330305 (n-(3-aminopropyl)-n-hydroxyacetamide)
InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H12N2O2
Average Mass132.1630 Da
Monoisotopic Mass132.08988 Da
IUPAC NameN-(3-aminopropyl)-N-hydroxyacetamide
Traditional NameN-(3-aminopropyl)-N-hydroxyacetamide
CAS Registry NumberNot Available
SMILES
CC(=O)N(O)CCCN
InChI Identifier
InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3
InChI KeyGESGFMPICZBILN-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
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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-2.5ChemAxon
pKa (Strongest Acidic)8.34ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.56 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.94 m³·mol⁻¹ChemAxon
Polarizability13.85 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID29368296  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25201398  
PDB IDNot Available
ChEBI ID74403  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]