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Search term: USNRRZCDLWCCFF (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (2R)-2-({[(2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl)amino]acetyl}amino)-5-amino-5-oxopentanoic acid | C18H30N4O11

(2R)-2-({[(2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl)amino]acetyl}amino)-5-amino-5-oxopentanoic acid

  • Molecular FormulaC18H30N4O11
  • Average mass478.451 Da
  • Monoisotopic mass478.191101 Da
  • ChemSpider ID111030
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(2R)-2-({[(2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl)amino]acetyl}amino)-5-amino-5-oxopentanoic acid [ACD/IUPAC Name]
(2R)-2-({[(2-{[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl)amino]acetyl}amino)-5-amino-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-({2-[(2-{[(2S,3R,4R,5S,6R)-3-acétamido-2,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}propanoyl)amino]acétyl}amino)-5-amino-5-oxopentanoïque [French] [ACD/IUPAC Name]
(2R)-4-CARBAMOYL-2-[2-(2-{[(2S,3R,4R,5S,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)OXAN-4-YL]OXY}PROPANAMIDO)ACETAMIDO]BUTANOIC ACID
60355-77-3 [RN]
Desmethylmuramyl dipeptide
DM-Mdp
D-α-Glutamine, N2-(N-(N-acetylmuramoyl)glycyl)-
N-Acetyl-demethylmuramyl-alanyl-isoglutamine
N-Acetyl-demethylmuramyl-L-alanyl-D-isoglutamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1055.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 174.9±6.0 kJ/mol
Flash Point: 592.3±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -2.74
ACD/LogD (pH 5.5): -5.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 247 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 322.5±5.0 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) =  -4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  897.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-029  (Modified Grain method)
    Subcooled liquid VP: 2.79E-025 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):  3.51e+005
       log Kow used: -4.52 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.757E-035 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.52  (KowWin est)
  Log Kaw used:  -35.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2145
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7336  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5545
 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):  3.72E-023 Pa (2.79E-025 mm Hg)
  Log Koa (Koawin est  ): 31.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+016 
       Octanol/air (Koa) model:  4.88E+018 
   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 = 157.5793 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 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    :  10
      Log Koc:  1.000 

 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: -4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.443E+034  hours   (1.434E+033 days)
    Half-Life from Model Lake : 3.756E+035  hours   (1.565E+034 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       8.89e-012       1.63         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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