ChemSpider 2D Image | Chemotactic peptide | C21H31N3O5S

Chemotactic peptide

  • Molecular FormulaC21H31N3O5S
  • Average mass437.553 Da
  • Monoisotopic mass437.198456 Da
  • ChemSpider ID391541
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Chemotactic peptide [Wiki]
L-Phenylalanine, N-(N-(N-formyl-L-methionyl)-L-leucyl)-
L-Phenylalanine, N-formyl-L-methionyl-L-leucyl- [ACD/Index Name]
N-Formyl-L-methionyl-L-leucyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-Formyl-L-methionyl-L-leucyl-L-phenylalanine [ACD/IUPAC Name]
N-Formyl-L-méthionyl-L-leucyl-L-phénylalanine [French] [ACD/IUPAC Name]
N-Formylmethionine leucyl-phenylalanine
N-formyl-methionyl-leucyl-phenylalanine
N-Formyl-Met-Leu-Phe
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
More...

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

47729_FLUKA [DBID]
C11596 [DBID]
F3506_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1921
      Endogenous chemotactic peptide and agonist for the formyl peptide receptor 1 (FPR1) (Ki = 38 nM). Stimulates aggregation of leukocytes. Tocris Bioscience 1921
      Endogenous FPR1 agonist Tocris Bioscience 1921
      Formyl Peptide Receptors Tocris Bioscience 1921
      Peptide Receptors Tocris Bioscience 1921

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 783.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 427.6±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 364.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-017  (Modified Grain method)
    Subcooled liquid VP: 3.25E-014 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):  50.86
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.853e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -19.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4251
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3814  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8857
 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):  4.33E-012 Pa (3.25E-014 mm Hg)
  Log Koa (Koawin est  ): 20.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+005 
       Octanol/air (Koa) model:  1.77E+008 
   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 =  77.7359 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1856
      Log Koc:  3.269 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.592E+017  hours   (2.33E+016 days)
    Half-Life from Model Lake : 6.101E+018  hours   (2.542E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.57e-006       3.3          1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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