Np mrd loader

Showing NP-Card for N,2,3-Trimethyl-2-(1-methylethyl)butanamide (NP0337061)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 09:06:03 UTC
Updated at2024-09-11 09:06:03 UTC
NP-MRD IDNP0337061
Secondary Accession NumbersNone
Natural Product Identification
Common NameN,2,3-Trimethyl-2-(1-methylethyl)butanamide
DescriptionN,2,3-Trimethyl-2-(1-methylethyl)butanamide, also known as 2-isopropyl-N,2,3-trimethylbutanamide or fema 3804, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N,2,3-trimethyl-2-(1-methylethyl)butanamide is considered to be a fatty amide lipid molecule. N,2,3-Trimethyl-2-(1-methylethyl)butanamide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)


  Mrv0541 02241216092D          

 12 11  0  0  0  0            999 V2000
   -0.0962    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

Download
3D SDF for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)

  Mrv0541 02241216092D          

 12 11  0  0  0  0            999 V2000
   -0.0962    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)C(C)(C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)

> <INCHI_KEY>
RWAXQWRDVUOOGG-UHFFFAOYSA-N

> <FORMULA>
C10H21NO

> <MOLECULAR_WEIGHT>
171.2798

> <EXACT_MASS>
171.162314299

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.725560005366003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,2,3-trimethyl-2-(propan-2-yl)butanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4560996876666663

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.62992447831836

> <JCHEM_PKA_STRONGEST_BASIC>
0.3362911605159338

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
51.3642

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl isopropyl butanamide

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)
Download
PDB for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.180   1.539   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.180   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.513   2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.155   2.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.719   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.488  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.488   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.360   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.180  -1.539   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.513  -2.309   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.155  -2.309   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.488  -1.539   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    8    9                                             
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

Download
3D PDB for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)
Download
SMILES for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)
CNC(=O)C(C)(C(C)C)C(C)C
Download
INCHI for NP0337061 (N,2,3-Trimethyl-2-(1-methylethyl)butanamide)
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)
Download
View in JSmol
Synonyms
ValueSource
2-Isopropyl-N,2,3-trimethylbutanamideHMDB
2-Isopropyl-N,2,3-trimethylbutyramideHMDB
FEMA 3804HMDB
Methyl diisopropyl propionamideHMDB
N,2,3-Trimethyl-2-(1-methylethyl)-butanamideHMDB
N,2,3-Trimethyl-2-(1-methylethyl)butanamide, 9ciHMDB
N,2,3-Trimethyl-2-isopropylbutanamideHMDB
Trimethyl isopropyl butanamideHMDB
Chemical FormulaC10H21NO
Average Mass171.2798 Da
Monoisotopic Mass171.16231 Da
IUPAC NameN,2,3-trimethyl-2-(propan-2-yl)butanamide
Traditional Nametrimethyl isopropyl butanamide
CAS Registry NumberNot Available
SMILES
CNC(=O)C(C)(C(C)C)C(C)C
InChI Identifier
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)
InChI KeyRWAXQWRDVUOOGG-UHFFFAOYSA-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 n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentN-acyl amines  
Alternative Parents
Substituents
  • N-acyl-amine
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.68ALOGPS
logP2.46ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.63ChemAxon
pKa (Strongest Basic)0.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.36 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036195  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015050  
KNApSAcK IDNot Available
Chemspider ID58789  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65300  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References