ChemSpider 2D Image | Glycyl-L-tyrosyl-L-lysine | C17H26N4O5

Glycyl-L-tyrosyl-L-lysine

  • Molecular FormulaC17H26N4O5
  • Average mass366.412 Da
  • Monoisotopic mass366.190308 Da
  • ChemSpider ID166872

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycyl-L-tyrosyl-L-lysin [German] [ACD/IUPAC Name]
Glycyl-L-tyrosyl-L-lysine [ACD/IUPAC Name]
Glycyl-L-tyrosyl-L-lysine [French] [ACD/IUPAC Name]
L-Lysine, glycyl-L-tyrosyl- [ACD/Index Name]
(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(4-HYDROXYPHENYL)PROPANAMIDO]HEXANOIC ACID
(S)-6-Amino-2-((S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido)hexanoic acid
91290-35-6 [RN]
glycyl-tyrosyl-lysine
Gly-tyr-lys
Gyk tripeptide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 770.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 419.8±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -4.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 283.8±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-018  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  4949
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.585E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -22.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5442
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6760  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3102
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3829
 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):  1.63E-012 Pa (1.22E-014 mm Hg)
  Log Koa (Koawin est  ): 22.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+006 
       Octanol/air (Koa) model:  2.95E+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 = 134.0187 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 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    :  2131
      Log Koc:  3.329 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.988E+021  hours   (1.662E+020 days)
    Half-Life from Model Lake : 4.351E+022  hours   (1.813E+021 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       8.24e-010       1.92         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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