NP-MRD: Showing NP-Card for n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid (NP0256881)

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Record Information

Version

1.0

Created at

2022-09-07 21:50:57 UTC

Updated at

2022-09-07 21:50:57 UTC

NP-MRD ID

NP0256881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid

Description

Methyl-4-((1-hydroxy-3-methylpentan-2-yl)amino)-3-methyl-4-oxobutanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review very few articles have been published on Methyl-4-((1-hydroxy-3-methylpentan-2-yl)amino)-3-methyl-4-oxobutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.7147    2.6978   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    1.4891    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.5470    0.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4491   -0.6146    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.0591   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9494   -0.6816   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -1.0492   -2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.8506    0.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.8666    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.0384   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -1.7645    1.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2094   -2.6877    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.8938    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.1372    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.6857   -0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.2353    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.9936   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    3.6026   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    2.5271   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    2.7942    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3101    1.8724    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395    0.9245   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    1.0335    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -0.8382    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.5313    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.2613    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.9149   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.5863   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.0134   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -2.0350   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.9617   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -2.3609    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -3.0582    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.5755   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -2.1704   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -0.1853    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -1.5023    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    1.5363   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    2.1686    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    3.0034   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  1
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  6
  6 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  1
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
M  END


  Mrv1652309072223502D          

 17 16  0  0  0  0            999 V2000
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  5  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(CO)N=C(O)C(C)CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO4/c1-5-8(2)10(7-14)13-12(16)9(3)6-11(15)17-4/h8-10,14H,5-7H2,1-4H3,(H,13,16)

> <INCHI_KEY>
UYHGJTFYXVKSMR-UHFFFAOYSA-N

> <FORMULA>
C12H23NO4

> <MOLECULAR_WEIGHT>
245.319

> <EXACT_MASS>
245.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.617250454345243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid

> <JCHEM_LOGP>
1.5852718450000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.08902488340777

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.830735327133184

> <JCHEM_PKA_STRONGEST_BASIC>
3.6211254040412757

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
64.42890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.358  -0.976   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.691   2.104   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.357  -0.206   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
Methyl-4-((1-hydroxy-3-methylpentan-2-yl)amino)-3-methyl-4-oxobutanoic acid	Generator

Chemical Formula

C₁₂H₂₃NO₄

Average Mass

245.3190 Da

Monoisotopic Mass

245.16271 Da

IUPAC Name

N-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid

Traditional Name

N-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(CO)N=C(O)C(C)CC(=O)OC

InChI Identifier

InChI=1S/C12H23NO4/c1-5-8(2)10(7-14)13-12(16)9(3)6-11(15)17-4/h8-10,14H,5-7H2,1-4H3,(H,13,16)

InChI Key

UYHGJTFYXVKSMR-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
N-acyl-amine
Fatty amide
Methyl ester
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

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	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.59	ChemAxon
pKa (Strongest Acidic)	5.83	ChemAxon
pKa (Strongest Basic)	3.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	64.43 m³·mol⁻¹	ChemAxon
Polarizability	26.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid (NP0256881)

MOL for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

3D MOL for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

3D SDF for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

3D-SDF for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

PDB for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

3D PDB for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

SMILES for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

INCHI for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

Structure for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)

3D Structure for NP0256881 (n-(1-hydroxy-3-methylpentan-2-yl)-4-methoxy-2-methyl-4-oxobutanimidic acid)