NP-MRD: Showing NP-Card for N-α-acetyl lysine methyl ester (NP0339925)

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Record Information

Version

2.0

Created at

2024-09-12 00:15:03 UTC

Updated at

2024-09-12 00:15:03 UTC

NP-MRD ID

NP0339925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-α-acetyl lysine methyl ester

Description

N-α-acetyl lysine methyl ester belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-α-acetyl lysine methyl ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302472D          

 14 13  0  0  0  0            999 V2000
   -0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 N   0  3  0  0  0  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1  14   1
M  RAD  1  14   2
M  END
> <DATABASE_ID>
NP0339925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CCCC[N+])NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H16N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6H2,1-2H3,(H,11,12)/q+1

> <INCHI_KEY>
PWYMVEZNECQGRS-UHFFFAOYNA-N

> <FORMULA>
C9H16N2O3

> <MOLECULAR_WEIGHT>
200.237

> <EXACT_MASS>
200.115543803

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.355748639616174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-acetamido-6-methoxy-6-oxohexyl)azaniumyl

> <JCHEM_LOGP>
-1.6381580382092789

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.523167481479948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8005872622322754

> <JCHEM_POLAR_SURFACE_AREA>
78.46000000000001

> <JCHEM_REFRACTIVITY>
50.50030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5-acetamido-6-methoxy-6-oxohexyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.770   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   8.002   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.770   6.668   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.540   8.002   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000   5.335   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.470   4.001   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₆N₂O₃

Average Mass

200.2370 Da

Monoisotopic Mass

200.11554 Da

IUPAC Name

(5-acetamido-6-methoxy-6-oxohexyl)azaniumyl

Traditional Name

(5-acetamido-6-methoxy-6-oxohexyl)ammonio

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCCC[N+])NC(C)=O

InChI Identifier

InChI=1/C9H16N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6H2,1-2H3,(H,11,12)/q+1

InChI Key

PWYMVEZNECQGRS-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic cation
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	-1.6	ChemAxon
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.5 m³·mol⁻¹	ChemAxon
Polarizability	21.36 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-α-acetyl lysine methyl ester (NP0339925)

MOL for NP0339925 (N-α-acetyl lysine methyl ester)

3D MOL for NP0339925 (N-α-acetyl lysine methyl ester)

3D SDF for NP0339925 (N-α-acetyl lysine methyl ester)

3D-SDF for NP0339925 (N-α-acetyl lysine methyl ester)

PDB for NP0339925 (N-α-acetyl lysine methyl ester)

3D PDB for NP0339925 (N-α-acetyl lysine methyl ester)

SMILES for NP0339925 (N-α-acetyl lysine methyl ester)

INCHI for NP0339925 (N-α-acetyl lysine methyl ester)

Structure for NP0339925 (N-α-acetyl lysine methyl ester)

3D Structure for NP0339925 (N-α-acetyl lysine methyl ester)