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Showing NP-Card for N5-(4-Methoxybenzyl)glutamine (NP0336134)

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Record Information
Version2.0
Created at2024-09-11 04:53:30 UTC
Updated at2024-09-11 04:53:30 UTC
NP-MRD IDNP0336134
Secondary Accession NumbersNone
Natural Product Identification
Common NameN5-(4-Methoxybenzyl)glutamine
Description It was first documented in 2024 (PMID: 38774767). Based on a literature review very few articles have been published on N5-(4-Methoxybenzyl)glutamine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336134 (N5-(4-Methoxybenzyl)glutamine)


  Mrv2104 05262307252D          

 19 19  0  0  0  0            999 V2000
    1.7882   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -0.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -1.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    3.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
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3D MOL for NP0336134 (N5-(4-Methoxybenzyl)glutamine)

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3D SDF for NP0336134 (N5-(4-Methoxybenzyl)glutamine)

  Mrv2104 05262307252D          

 19 19  0  0  0  0            999 V2000
    1.7882   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -3.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -0.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -1.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    3.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
MLNAECTVQFEWFD-UHFFFAOYNA-N

> <FORMULA>
C13H18N2O4

> <MOLECULAR_WEIGHT>
266.297

> <EXACT_MASS>
266.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.78631553093564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-2.210773502997595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.402044036918229

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.017086956405948

> <JCHEM_PKA_STRONGEST_BASIC>
9.31208523299632

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
69.0824

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336134 (N5-(4-Methoxybenzyl)glutamine)
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PDB for NP0336134 (N5-(4-Methoxybenzyl)glutamine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       3.338  -6.319   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.090  -5.513   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.697  -6.319   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.338  -3.973   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.944  -3.239   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.944  -1.699   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.697  -3.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.697  -3.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.090  -3.973   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.338  -3.239   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.856  -0.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.856   0.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.479   1.699   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.479   3.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.856   4.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.191   3.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.191   1.699   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.856   5.549   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.191   6.319   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5   11                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18   15   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

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3D PDB for NP0336134 (N5-(4-Methoxybenzyl)glutamine)
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SMILES for NP0336134 (N5-(4-Methoxybenzyl)glutamine)
COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1
Download
INCHI for NP0336134 (N5-(4-Methoxybenzyl)glutamine)
InChI=1/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H18N2O4
Average Mass266.2970 Da
Monoisotopic Mass266.12666 Da
IUPAC Name2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid
Traditional Name2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1
InChI Identifier
InChI=1/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)
InChI KeyMLNAECTVQFEWFD-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-2.2ChemAxon
pKa (Strongest Acidic)2.02ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area101.65 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.08 m³·mol⁻¹ChemAxon
Polarizability27.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ts S, G M, G KK, Ragothaman P, Velu RK, P S: Secondary metabolite profiling using HR-LCMS, antioxidant and anticancer activity of Bacillus cereus PSMS6 methanolic extract: In silico and in vitro study. Biotechnol Rep (Amst). 2024 May 2;42:e00842. doi: 10.1016/j.btre.2024.e00842.  eCollection 2024 Jun. [PubMed:38774767  ]