NP-MRD: Showing NP-Card for ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate (NP0213389)

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Record Information

Version

2.0

Created at

2022-09-05 12:21:58 UTC

Updated at

2022-09-05 12:21:58 UTC

NP-MRD ID

NP0213389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate

Description

Ethyl 2-[N-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate is found in Albatrellus confluens. Based on a literature review very few articles have been published on ethyl 2-[N-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 46  0  0  0  0  0  0  0  0999 V2000
    5.1202    2.6341   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    2.4492    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    1.4690    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0694    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.6508    1.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.0680   -0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5382   -1.2887   -0.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5732   -2.2646   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -1.3196   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -2.7393   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.0048    0.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -0.4243    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    0.3853    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    0.7803   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    0.4305    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.1050    1.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.3336    2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.8802   -0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7529    2.2658   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -0.0626   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -1.4811   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    1.7117   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    3.4611   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    2.7479    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    3.4350    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    2.1627    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    0.4443   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.7302    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.1472   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -3.2857   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -2.1819   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.6323   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.9990   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -3.2814   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818   -2.6843   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -3.2565   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.4726    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.1116    3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    0.9096    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    2.6731   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    2.2730   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    2.9476    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.0509   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    0.2556   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -2.0492   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -1.4267    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -1.9906   -1.6821 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  6 27  1  6
  7 28  1  1
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 17 38  1  0
 18 39  1  1
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END


  Mrv1652309052214212D          

 21 20  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(C(C)CC)N(O)C(=O)C(=NO)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O5/c1-6-9(4)11(15-19)13(17)16(20)12(10(5)7-2)14(18)21-8-3/h9-10,12,19-20H,6-8H2,1-5H3

> <INCHI_KEY>
FLPLKVHLPJZQBT-UHFFFAOYSA-N

> <FORMULA>
C14H26N2O5

> <MOLECULAR_WEIGHT>
302.371

> <EXACT_MASS>
302.184171945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.768447763402452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[N-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate

> <JCHEM_LOGP>
3.0585097020000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.102322226364185

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.609662455884301

> <JCHEM_PKA_STRONGEST_BASIC>
-1.251011710930162

> <JCHEM_POLAR_SURFACE_AREA>
99.43

> <JCHEM_REFRACTIVITY>
77.79010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[N-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954  -0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954   1.183   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.621  -3.437   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       8.621  -4.977   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.288  -4.977   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       9.955  -5.747   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.622  -1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.956  -3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.289  -2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 2-[N-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoic acid	Generator

Chemical Formula

C₁₄H₂₆N₂O₅

Average Mass

302.3710 Da

Monoisotopic Mass

302.18417 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(C(C)CC)N(O)C(=O)C(=NO)C(C)CC

InChI Identifier

InChI=1S/C14H26N2O5/c1-6-9(4)11(15-19)13(17)16(20)12(10(5)7-2)14(18)21-8-3/h9-10,12,19-20H,6-8H2,1-5H3

InChI Key

FLPLKVHLPJZQBT-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

Species Name	Source	Reference
Albatrellus confluens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Alpha-amino acid ester
Fatty acid ester
Fatty acyl
Ketoxime
Hydroxamic acid
Carboxylic acid ester
Oxime
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

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

162935489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate (NP0213389)

MOL for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

3D MOL for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

3D SDF for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

3D-SDF for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

PDB for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

3D PDB for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

SMILES for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

INCHI for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

Structure for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)

3D Structure for NP0213389 (ethyl 2-[n-hydroxy-2-(hydroxyimino)-3-methylpentanamido]-3-methylpentanoate)