ChemSpider 2D Image | (2S)-2-{[(2S)-2-{[(2R)-2-{[3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioic acid | C19H31N3O12

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

  • Molecular FormulaC19H31N3O12
  • Average mass493.462 Da
  • Monoisotopic mass493.190765 Da
  • ChemSpider ID24681108
  • defined stereocentres - 3 of 8 defined stereocentres


More details:






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

(2S)-2-{[(2S)-2-{[(2R)-2-{[3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentandisäure [German] [ACD/IUPAC Name]
(2S)-2-{[(2S)-2-{[(2R)-2-{[3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioic acid [ACD/IUPAC Name]
Acide (2S)-2-{[(2S)-2-{[(2R)-2-{[3-acétamido-2,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioïque [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 970.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.2±6.0 kJ/mol
Flash Point: 540.4±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -5.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 241 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 75.5±5.0 dyne/cm
Molar Volume: 333.0±5.0 cm3

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