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Showing NP-Card for Nepsilon,Nepsilon-Dimethyllysine (NP0339240)

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Record Information
Version2.0
Created at2024-09-11 20:38:25 UTC
Updated at2024-09-11 20:38:26 UTC
NP-MRD IDNP0339240
Secondary Accession NumbersNone
Natural Product Identification
Common NameNepsilon,Nepsilon-Dimethyllysine
Description Based on a literature review very few articles have been published on Nepsilon,Nepsilon-Dimethyllysine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)


  Mrv2104 05262323102D          

 12 11  0  0  0  0            999 V2000
    6.6198  -10.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448  -10.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323  -12.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574  -11.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199  -10.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
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3D MOL for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)

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3D SDF for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)

  Mrv2104 05262323102D          

 12 11  0  0  0  0            999 V2000
    6.6198  -10.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448  -10.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -9.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198  -11.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323  -12.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3324  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574  -11.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199  -10.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)

> <INCHI_KEY>
XXEWFEBMSGLYBY-UHFFFAOYNA-N

> <FORMULA>
C8H18N2O2

> <MOLECULAR_WEIGHT>
174.244

> <EXACT_MASS>
174.136827828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.98587127711247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(dimethylamino)hexanoic acid

> <JCHEM_LOGP>
-2.712961011238819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842087440876693

> <JCHEM_PKA_STRONGEST_BASIC>
9.979156400775684

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
47.8788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-dimethyl-lysine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)
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PDB for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  N   UNK     0      12.357 -19.426   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.897 -19.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.667 -20.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.207 -20.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.977 -22.094   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.587 -18.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.587 -20.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.517 -22.094   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      19.287 -23.427   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.287 -20.760   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.827 -20.760   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.517 -19.426   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)
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SMILES for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)
CN(C)CCCCC(N)C(O)=O
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INCHI for NP0339240 (Nepsilon,Nepsilon-Dimethyllysine)
InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18N2O2
Average Mass174.2440 Da
Monoisotopic Mass174.13683 Da
IUPAC Name2-amino-6-(dimethylamino)hexanoic acid
Traditional NameN-dimethyl-lysine
CAS Registry NumberNot Available
SMILES
CN(C)CCCCC(N)C(O)=O
InChI Identifier
InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)
InChI KeyXXEWFEBMSGLYBY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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-2.7ChemAxon
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)9.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.56 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability19.99 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available