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Showing NP-Card for Benzyl glycinate 4-methylbenzenesulfonate salt (NP0338608)

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Record Information
Version2.0
Created at2024-09-11 16:21:56 UTC
Updated at2024-09-11 16:21:57 UTC
NP-MRD IDNP0338608
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenzyl glycinate 4-methylbenzenesulfonate salt
DescriptionBenzyl glycinate 4-methylbenzenesulfonate salt belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Benzyl glycinate 4-methylbenzenesulfonate salt is a very strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)


  Mrv0541 02241221432D          

 23 23  0  0  0  0            999 V2000
   -0.8250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
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3D MOL for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)

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3D SDF for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)

  Mrv0541 02241221432D          

 23 23  0  0  0  0            999 V2000
   -0.8250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.NCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
WJKJXKRHMUXQSL-UHFFFAOYSA-N

> <FORMULA>
C16H19NO5S

> <MOLECULAR_WEIGHT>
337.391

> <EXACT_MASS>
337.098393413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.35043552924034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid; benzyl 2-aminoacetate

> <JCHEM_LOGP>
0.7228916163333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.089102759060568

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
45.385099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 2-aminoacetate; toluenesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)
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PDB for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.540   2.100   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       0.000   2.100   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       0.000   3.640   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   2.100   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   0.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -1.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -1.750   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.060   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.168  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.168  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.835   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.501  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.167   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.834  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.500   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.500   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.834   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.167   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.502   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      14.836  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12   13                                                            
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   13   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

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3D PDB for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)
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SMILES for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)
CC1=CC=C(C=C1)S(O)(=O)=O.NCC(=O)OCC1=CC=CC=C1
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INCHI for NP0338608 (Benzyl glycinate 4-methylbenzenesulfonate salt)
InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
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Synonyms
ValueSource
Benzyl glycinate 4-methylbenzenesulphonate saltGenerator
Benzyl glycinic acid 4-methylbenzenesulfonic acid saltGenerator
Benzyl glycinic acid 4-methylbenzenesulphonic acid saltGenerator
Benzyl glycinate P-toluenesulfonate saltHMDB
Glycine benzyl ester P-toluenesulfonate saltHMDB
O-Benzylglycine toluene-P-sulphonateHMDB
P-Tosylglycine benzyl esterHMDB
4-Methylbenzene-1-sulfonate
benzyl 2-aminoacetate
4-Methylbenzene-1-sulfonic acid
benzyl 2-aminoacetic acid
4-Methylbenzene-1-sulphonate
4-Methylbenzene-1-sulphonic acid
Chemical FormulaC16H19NO5S
Average Mass337.3910 Da
Monoisotopic Mass337.09839 Da
IUPAC Name4-methylbenzene-1-sulfonic acid; benzyl 2-aminoacetate
Traditional Namebenzyl 2-aminoacetate; toluenesulfonic acid
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O.NCC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
InChI KeyWJKJXKRHMUXQSL-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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acid esters  
Alternative Parents
Substituents
  • Alpha-amino acid ester
    • 

  • Benzyloxycarbonyl
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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
logP0.72ChemAxon
pKa (Strongest Basic)7.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.39 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033374  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011404  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6451311  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available