NP-MRD: Showing NP-Card for 3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid (NP0267612)

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Record Information

Version

2.0

Created at

2022-09-08 12:26:58 UTC

Updated at

2022-09-08 12:26:58 UTC

NP-MRD ID

NP0267612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid

Description

SCHEMBL16431315 belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. SCHEMBL16431315 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503032D          

 34 33  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1533004261503032D          

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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC(C)C(OC(C)=O)C(C)C(=O)NCC(O)CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO8/c1-6-7-8-9-10-11-12-13-14-15-22(29)33-19(3)24(34-20(4)27)18(2)25(31)26-17-21(28)16-23(30)32-5/h18-19,21,24,28H,6-17H2,1-5H3,(H,26,31)

> <INCHI_KEY>
NKCAMZIYBHRHKW-UHFFFAOYSA-N

> <FORMULA>
C25H45NO8

> <MOLECULAR_WEIGHT>
487.634

> <EXACT_MASS>
487.314517413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58252980245665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-4-[(2-hydroxy-4-methoxy-4-oxobutyl)carbamoyl]-4-methylbutan-2-yl dodecanoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
3.7568386003333347

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.534688839947759

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.52677790795627

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3088706809697799

> <JCHEM_POLAR_SURFACE_AREA>
128.23

> <JCHEM_REFRACTIVITY>
126.57449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-4-[(2-hydroxy-4-methoxy-4-oxobutyl)carbamoyl]-4-methylbutan-2-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      35.103  15.647   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      36.437  13.337   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.770  15.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      39.104  11.797   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      37.770  11.027   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      37.770   9.487   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      36.437  11.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.438  15.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      41.772  11.797   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      43.105  14.107   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      45.773  15.647   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      48.440  15.647   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      49.774  13.337   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₅NO₈

Average Mass

487.6340 Da

Monoisotopic Mass

487.31452 Da

IUPAC Name

3-(acetyloxy)-4-[(2-hydroxy-4-methoxy-4-oxobutyl)carbamoyl]-4-methylbutan-2-yl dodecanoate

Traditional Name

3-(acetyloxy)-4-[(2-hydroxy-4-methoxy-4-oxobutyl)carbamoyl]-4-methylbutan-2-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC(C)C(OC(C)=O)C(C)C(=O)NCC(O)CC(=O)OC

InChI Identifier

InChI=1S/C25H45NO8/c1-6-7-8-9-10-11-12-13-14-15-22(29)33-19(3)24(34-20(4)27)18(2)25(31)26-17-21(28)16-23(30)32-5/h18-19,21,24,28H,6-17H2,1-5H3,(H,26,31)

InChI Key

NKCAMZIYBHRHKW-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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty acid methyl ester
Fatty amide
Hydroxy acid
N-acyl-amine
Fatty acyl
Methyl ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	4.57	ALOGPS
logP	3.76	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.23 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	126.57 m³·mol⁻¹	ChemAxon
Polarizability	55.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

21602046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid (NP0267612)

MOL for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

3D MOL for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

3D SDF for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

3D-SDF for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

PDB for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

3D PDB for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

SMILES for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

INCHI for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

Structure for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)

3D Structure for NP0267612 (3-(acetyloxy)-4-(dodecanoyloxy)-n-(2-hydroxy-4-methoxy-4-oxobutyl)-2-methylpentanimidic acid)