ChemSpider 2D Image | SYM-2081 | C6H11NO4

SYM-2081

  • Molecular FormulaC6H11NO4
  • Average mass161.156 Da
  • Monoisotopic mass161.068802 Da
  • ChemSpider ID86558

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,4R)-4-METHYLGLUTAMIC ACID
(4R)-4-Methyl-L-glutamic acid [ACD/IUPAC Name]
(4R)-4-Methyl-L-glutaminsäure [German] [ACD/IUPAC Name]
31137-74-3 [RN]
77842-39-8 [RN]
Acide (4R)-4-méthyl-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, 4-methyl-, (4R)- [ACD/Index Name]
MFCD00937765
rel-(4S)-4-Methyl-D-glutamic acid
SYM-2081
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SYM 2081 [DBID]
G137_SIGMA [DBID]
NCGC00024860-01 [DBID]
nchembio756-comp1 [DBID]
NSC 41355 [DBID]
Tocris-0903 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Annovis Inc. Tocris Bioscience 903

    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 903
      Highly selective kainate agonist Tocris Bioscience 0903, 903
      Ion Channels Tocris Bioscience 903
      Ligand-gated Ion Channels Tocris Bioscience 903
      Potent and highly selective kainate receptor agonist, with an IC50 for inhibition of [3H]-kainate binding of 35 nM and almost 3,000- and 200-fold selectivity for kainate receptors over AMPA and NMDA r eceptors respectively. Also selectively inhibits the cloned excitatory amino acid transporter EAAT2 at higher concentrations. Also available as part of the Excitatory Amino Acid Transporter Inhibitor Tocriset™ and Kainate Receptor Tocriset™. Tocris Bioscience 0903
      Potent and highly selective kainate receptor agonist, with an IC50 for inhibition of [3H]-kainate binding of 35 nM and almost 3,000- and 200-fold selectivity for kainate receptors over AMPA and NMDA receptors respectively. Also selectively inhibits the cloned excitatory amino acid transporter EAAT2 at higher concentrations. Also available as part of the Excitatory Amino Acid Transporter Inhibitor Tocriset? and Kainate Receptor Tocriset?. Tocris Bioscience 903

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 329.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.9±6.0 kJ/mol
Flash Point: 153.0±25.1 °C
Index of Refraction: 1.513
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -4.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 121.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-007  (Modified Grain method)
    Subcooled liquid VP: 6.14E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.737e+005
       log Kow used: -3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0453e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.41  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9700
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5967  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4296  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5768
   Biowin6 (MITI Non-Linear Model):   0.5268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0016
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00819 Pa (6.14E-005 mm Hg)
  Log Koa (Koawin est  ): 8.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  0.00944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0537 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.91
      Log Koc:  1.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.792E+010  hours   (1.58E+009 days)
    Half-Life from Model Lake : 4.137E+011  hours   (1.724E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.06e-007       6.1          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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