ChemSpider 2D Image | H-Cys(Trt)-OH | C22H21NO2S

H-Cys(Trt)-OH

  • Molecular FormulaC22H21NO2S
  • Average mass363.473 Da
  • Monoisotopic mass363.129303 Da
  • ChemSpider ID5604864

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Ammonio-3-(tritylsulfanyl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-3-(tritylsulfanyl)propanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-3-(tritylsulfanyl)propanoate [French] [ACD/IUPAC Name]
Alanine, 3- (tritylthio)-, D-
D-Cysteine, S- (triphenylmethyl)-
Ethanaminium, 1-carboxy-2-[(triphenylmethyl)thio]-, inner salt, (1S)- [ACD/Index Name]
H-Cys(Trt)-OH
(2S)-2-amino-3-tritylsulfanylpropanoic acid
(2S)-2-azaniumyl-3-tritylsulfanylpropanoate
(S)-2-amino-3-(tritylthio)propanoic acid
More...

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

MFCD00002611 [DBID]
NSC 83265 [DBID]
ZINC04528567 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ATPase Tocris Bioscience 2191
      ATPases/GTPases Tocris Bioscience 2191
      Cell Biology Tocris Bioscience 2191
      Cytoskeleton and Motor Proteins Tocris Bioscience 2191
      Enzymes Tocris Bioscience 2191
      Kinesin Tocris Bioscience 2191
      Potent, cell-permeable, selective inhibitor of mitotic kinesin Eg5, a protein required for establishing and maintaining a bipolar spindle. Inhibits basal ATPase activity (IC50 = 1 mM) and microtubule- activated ATPase activity of Eg5 (IC50 = 140 nM). Induces mitotic arrest in HeLa cells with an IC50 of 700 nM. Displays antitumor activity. Tocris Bioscience 2191
      Potent, cell-permeable, selective inhibitor of mitotic kinesin Eg5, a protein required for establishing and maintaining a bipolar spindle. Inhibits basal ATPase activity (IC50 = 1 mM) and microtubule-activated ATPase activity of Eg5 (IC50 = 140 nM). Induces mitotic arrest in HeLa cells with an IC50 of 700 nM. Displays antitumor activity. Tocris Bioscience 2191
      Potent, selective inhibitor of mitotic kinesin Eg5 Tocris Bioscience 2191

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

Density:
Boiling Point: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.2±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 22.05
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 21.80
Polar Surface Area: 93 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.11
    Log Kow (Exper. database match) =  2.06
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    MP  (exp database):  182 dec deg C
    Subcooled liquid VP: 1.05E-010 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):  0.7605
       log Kow used: 2.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051087 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 :   8.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (exp database)
  Log Kaw used:  -12.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0014
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0509
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 14.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  82.2 
   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 =  61.7118 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.953E+005
      Log Koc:  5.470 

 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: 2.06 (expkow database)

 Volatilization from Water:
    Henry LC:  8.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+011  hours   (5.55E+009 days)
    Half-Life from Model Lake : 1.453E+012  hours   (6.055E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       3.49e-005       4.16         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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