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Showing NP-Card for (+)-SQ 26517 (NP0062145)

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Record Information
Version2.0
Created at2022-04-28 06:48:41 UTC
Updated at2022-04-28 06:48:41 UTC
NP-MRD IDNP0062145
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-SQ 26517
DescriptionSQ-26517 belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. (+)-SQ 26517 is found in Bacillus sp. 11480. Based on a literature review very few articles have been published on SQ-26517.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0062145 ((+)-SQ 26517)


  Mrv1652304282208482D          

 10 10  0  0  1  0            999 V2000
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0062145 ((+)-SQ 26517)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0758    0.4735    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.4870   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.6590   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    0.3156    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.3218   -0.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7939    1.0911    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652    2.1138    0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    0.1529   -0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -0.8131   -0.2031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7776   -1.2120    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.5385    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.8080    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.1408    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    0.1752    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    0.4740   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -1.6216   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -2.1834    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.3460    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.4981    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  9  1  0
 10 17  1  0
 10 18  1  0
 10 19  1  0
  9 16  1  6
  5 15  1  6
  4 14  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0062145 ((+)-SQ 26517)


  Mrv1652304282208482D          

 10 10  0  0  1  0            999 V2000
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC(=O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1

> <INCHI_KEY>
ZCSKPKMAWTYOSK-WUJLRWPWSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.142

> <EXACT_MASS>
143.058243154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.767793226959562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]acetamide

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.725728529

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848094249762447

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8659460288254266

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
32.4114

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0062145 ((+)-SQ 26517)

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PDB for NP0062145 ((+)-SQ 26517)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.770   3.399   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.319   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.770  -1.859   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.399   0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.169  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.709  -0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.399  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0062145 ((+)-SQ 26517)
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SMILES for NP0062145 ((+)-SQ 26517)
C[C@H]1OC(=O)[C@H]1NC(C)=O
Download
INCHI for NP0062145 ((+)-SQ 26517)
InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H9NO3
Average Mass143.1420 Da
Monoisotopic Mass143.05824 Da
IUPAC NameN-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]acetamide
Traditional NameN-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]acetamide
CAS Registry NumberNot Available
SMILES
C[C@H]1OC(=O)[C@H]1NC(C)=O
InChI Identifier
InChI=1S/C6H9NO3/c1-3-5(6(9)10-3)7-4(2)8/h3,5H,1-2H3,(H,7,8)/t3-,5+/m1/s1
InChI KeyZCSKPKMAWTYOSK-WUJLRWPWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacillus  sp. 11480Bacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids and derivatives  
Alternative Parents
Substituents
  • Alpha-amino acid ester
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Beta_propiolactone
    • 

  • Acetamide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Oxetane
    • 

  • Secondary carboxylic acid amide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • 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-0.51ALOGPS
logP-0.73ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.41 m³·mol⁻¹ChemAxon
Polarizability13.77 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 ID118285  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134157  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available