ChemSpider 2D Image | ACET | C20H19N3O6S

ACET

  • Molecular FormulaC20H19N3O6S
  • Average mass429.446 Da
  • Monoisotopic mass429.099457 Da
  • ChemSpider ID17281995

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Pyrimidinepropanoic acid, α-amino-3-[(2-carboxy-5-phenyl-3-thienyl)methyl]-3,4-dihydro-5-methyl-2,4-dioxo-, (αS)- [ACD/Index Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-5-phenyl-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-5-phenyl-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene-2-carboxylic acid
ACET
Acide 3-({3-[(2S)-2-amino-2-carboxyéthyl]-5-méthyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}méthyl)-5-phényl-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
(?S)?-?-?amino-?3-?[(2-?carboxy-?5-?phenyl-?3-?thienyl)?methyl]?-?3,?4-?dihydro-?5-?methyl-?2,?4-?dioxo-?1(2H)?-?Pyrimidinepropanoic acid
(S)-1-(2-Amino-2-carboxyethyl)-3-(2-carboxy-5-phenylthiophene-3-yl-methyl)-5-methylpyrimidine-2,4-dione
(αS)-α-Amino-3-[(2-carboxy-5-phenyl-3-thienyl)methyl]-3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
[936095-50-0] [RN]
More...
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble in NaOH(aq) (10mM) Hello Bio HB0102
      Soluble to 10 mM in 100mM NaOH Tocris Bioscience 2728
      Soluble to 10 mM in 1eq. NaOH Tocris Bioscience 2728
      Soluble to 20 mM in 3eq. NaOH Tocris Bioscience 2728
  • Miscellaneous

    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 2728
      Ion Channels Tocris Bioscience 2728
      Ligand-gated Ion Channels Tocris Bioscience 2728
      Potent and selective GluK1 (GluR5) kainate receptor antagonist (K<sub>b</sub> = 1.4 nM). Ineffective at GluK2, GluK3 and mGluR <sub>6</sub> and <sub>7</sub> receptors. Blocks NMDA receptor -independent long term potentiation induction. Hello Bio HB0102
      Potent and selective GluR5-containing kainate receptor antagonist (IC50 = 7 nM) that displays selectivity over GluR6-containing kainate, NMDA, AMPA and group I mGlu receptors. Reversibly blocks induct ion of NMDA receptor-independent long term potentiation (LTP) in vitro at nanomolar concentrations. Tocris Bioscience 2728
      Potent and selective GluR5-containing kainate receptor antagonist (IC50 = 7 nM) that displays selectivity over GluR6-containing kainate, NMDA, AMPA and group I mGlu receptors. Reversibly blocks induction of NMDA receptor-independent long term potentiation (LTP) in vitro at nanomolar concentrations. Tocris Bioscience 2728
      Potent antagonist of GluR5-containing kainate receptors Tocris Bioscience 2728

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

Density: 1.5±0.1 g/cm3
Boiling Point: 681.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 365.9±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 291.2±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) =  -0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-018  (Modified Grain method)
    Subcooled liquid VP: 4.67E-015 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):  2.452
       log Kow used: -0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -22.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0746
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0249
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8110
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.23E-013 Pa (4.67E-015 mm Hg)
  Log Koa (Koawin est  ): 21.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E+006 
       Octanol/air (Koa) model:  1.88E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2282 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.293E+004
      Log Koc:  4.111 

 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: -0.55 (estimated)

 Volatilization from Water:
    Henry LC:  9E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+021  hours   (5.617E+019 days)
    Half-Life from Model Lake : 1.471E+022  hours   (6.128E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.32e-009       2.65         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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