NP-MRD: Showing NP-Card for N-isobutylacetamide (NP0017301)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 02:02:56 UTC

Updated at

2021-08-19 23:59:56 UTC

NP-MRD ID

NP0017301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-isobutylacetamide

Provided By

NPAtlas

Description

N-(2-Methylpropyl)acetamide, also known as N-isobutyl-acetamide or acetylisobutylamine, belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. N-isobutylacetamide is found in Salinispora and Salinispora pacifica. Based on a literature review very few articles have been published on N-(2-Methylpropyl)acetamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104223D          

 21 20  0  0  0  0            999 V2000
    3.4961   -0.1244   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.5799    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.7932    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.0955    0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.7752    0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2696   -0.1768   -0.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5250   -1.0206   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.2229   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -0.8920   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.6271   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -0.5279    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    1.0116    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.8821    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -1.8501   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.1755   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.6059   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -0.8119    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -2.1001   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    1.4699   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    1.9921   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.3415    0.8848 H   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017301

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)

> <INCHI_KEY>
VDQMVRFHUYAKJL-UHFFFAOYSA-N

> <FORMULA>
C6H13NO

> <MOLECULAR_WEIGHT>
115.1735

> <EXACT_MASS>
115.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.486300779048095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-methylpropyl)acetamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.43769091366666707

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.55730769437345

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2807365900654526

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
33.10680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methylpropyl)acetamide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.496  -0.124  -0.190  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.217   0.580   0.236  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.385   1.793   0.568  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.029  -0.096   0.241  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.167  -0.775   0.245  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.270  -0.177  -0.638  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.525  -1.021  -0.537  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.606   1.223  -0.229  0.00  0.00           C+0
HETATM    9  H   UNK     0       3.279  -0.892  -0.939  0.00  0.00           H+0
HETATM   10  H   UNK     0       4.128   0.627  -0.677  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.031  -0.528   0.694  0.00  0.00           H+0
HETATM   12  H   UNK     0       0.346   1.012   0.705  0.00  0.00           H+0
HETATM   13  H   UNK     0      -0.599  -0.882   1.271  0.00  0.00           H+0
HETATM   14  H   UNK     0      -0.087  -1.850  -0.120  0.00  0.00           H+0
HETATM   15  H   UNK     0      -0.897  -0.176  -1.663  0.00  0.00           H+0
HETATM   16  H   UNK     0      -3.254  -0.606  -1.269  0.00  0.00           H+0
HETATM   17  H   UNK     0      -2.960  -0.812   0.470  0.00  0.00           H+0
HETATM   18  H   UNK     0      -2.318  -2.100  -0.699  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.624   1.470  -0.599  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.943   1.992  -0.692  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.661   1.341   0.885  0.00  0.00           H+0
CONECT    1    2    9   10   11                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6   13   14                                             
CONECT    6    5    7    8   15                                             
CONECT    7    6   16   17   18                                             
CONECT    8    6   19   20   21                                             
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    4                                                            
CONECT   13    5                                                            
CONECT   14    5                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21    8                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Acetylisobutylamine	HMDB
N-(2-Methyl-2-propyl)ethanamide	HMDB
N-(2-Methylpropyl)-acetamide	HMDB
N-(2-Methylpropyl)acetamide, 9ci	HMDB
N-Isobutyl-acetamide	HMDB
N-Isobutylacetamide	HMDB
N-(2-Methylpropyl)ethanimidate	HMDB
Ethyl 4-methylphenoxyacetic acid	HMDB
Acetic acid, (4-methylphenoxy)-, ethyl ester	HMDB
Acetic acid, 2-(4-methylphenoxy)-, ethyl ester	HMDB
Acetic acid, p-tolyloxy-, ethyl ester	HMDB
Ethyl (4-methylphenoxy)acetate	HMDB
Ethyl (p-tolyloxy)acetate	HMDB
Ethyl p-cresoxyacetate	HMDB
Ethyl p-tolyloxyacetate	HMDB
FEMA 3157	HMDB

Chemical Formula

C₆H₁₃NO

Average Mass

115.1735 Da

Monoisotopic Mass

115.09971 Da

IUPAC Name

N-(2-methylpropyl)acetamide

Traditional Name

N-(2-methylpropyl)acetamide

CAS Registry Number

Not Available

SMILES

CC(C)CNC(C)=O

InChI Identifier

InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)

InChI Key

VDQMVRFHUYAKJL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salinispora	NPAtlas	29192774
Salinispora pacifica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	26180 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.63	ALOGPS
logP	0.44	ChemAxon
logS	-0.14	ALOGPS
pKa (Strongest Acidic)	16.56	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	33.11 m³·mol⁻¹	ChemAxon
Polarizability	13.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028554

HMDB ID

HMDB0034203

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012501

KNApSAcK ID

Not Available

Chemspider ID

120780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1634451

References

General References

Showing NP-Card for N-isobutylacetamide (NP0017301)

MOL for NP0017301 (N-isobutylacetamide)

3D MOL for NP0017301 (N-isobutylacetamide)

3D SDF for NP0017301 (N-isobutylacetamide)

3D-SDF for NP0017301 (N-isobutylacetamide)

PDB for NP0017301 (N-isobutylacetamide)

3D PDB for NP0017301 (N-isobutylacetamide)

SMILES for NP0017301 (N-isobutylacetamide)

INCHI for NP0017301 (N-isobutylacetamide)

Structure for NP0017301 (N-isobutylacetamide)

3D Structure for NP0017301 (N-isobutylacetamide)