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Showing NP-Card for N-Undecanoylglycine (NP0339239)

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Record Information
Version2.0
Created at2024-09-11 20:38:02 UTC
Updated at2024-09-11 20:38:03 UTC
NP-MRD IDNP0339239
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Undecanoylglycine
DescriptionN-Undecanoylglycine, also known as 2-undecanamidoacetate or acylglycine c:11, Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Undecanoylglycine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339239 (N-Undecanoylglycine)


  Mrv1652303102016512D          

 17 16  0  0  0  0            999 V2000
    8.6857  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5435  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6870  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8304  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4015  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
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3D MOL for NP0339239 (N-Undecanoylglycine)

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3D SDF for NP0339239 (N-Undecanoylglycine)

  Mrv1652303102016512D          

 17 16  0  0  0  0            999 V2000
    8.6857  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4001  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5435  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6870  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8304  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4015  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
HEUQYIQQCNOXOG-UHFFFAOYSA-N

> <FORMULA>
C13H25NO3

> <MOLECULAR_WEIGHT>
243.3425

> <EXACT_MASS>
243.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.182817298355193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-undecanamidoacetic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.9284562129999996

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99380161601848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031780419

> <JCHEM_PKA_STRONGEST_BASIC>
-1.678196375539362

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
66.8821

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339239 (N-Undecanoylglycine)
Download
PDB for NP0339239 (N-Undecanoylglycine)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      16.213 -27.861   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.547 -27.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.881 -27.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.214 -27.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.548 -27.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.882 -27.091   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.215 -27.861   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      25.549 -27.091   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      24.215 -29.401   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.880 -27.091   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.216 -27.091   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.216 -25.551   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      29.550 -27.861   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      26.883 -27.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.546 -27.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.212 -27.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.878 -27.861   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   14                                                       
CONECT    9    7                                                            
CONECT   10    1   15                                                       
CONECT   11   12   13   14                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    8                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

Download
3D PDB for NP0339239 (N-Undecanoylglycine)
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SMILES for NP0339239 (N-Undecanoylglycine)
CCCCCCCCCCC(=O)NCC(O)=O
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INCHI for NP0339239 (N-Undecanoylglycine)
InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
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View in JSmol
Synonyms
ValueSource
2-Undecanamidoacetic acidChEBI
Acylglycine c:11ChEBI
Undecanamidoacetic acidChEBI
2-UndecanamidoacetateGenerator
UndecanamidoacetateGenerator
UndecanoylglycineHMDB
Chemical FormulaC13H25NO3
Average Mass243.3425 Da
Monoisotopic Mass243.18344 Da
IUPAC Name2-undecanamidoacetic acid
Traditional Nameundecanamidoacetic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
InChI KeyHEUQYIQQCNOXOG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids  
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.48ALOGPS
logP2.93ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity66.88 m³·mol⁻¹ChemAxon
Polarizability29.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013286  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029363  
KNApSAcK IDNot Available
Chemspider ID399857  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound454092  
PDB IDNot Available
ChEBI ID74438  
Good Scents IDNot Available
References
General ReferencesNot Available