ChemSpider 2D Image | Ethyl (3R)-3-[(benzylcarbamoyl)(2-furylmethyl)amino]-3-[(3aS,5S,6R,6aS)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate | C32H38N2O8

Ethyl (3R)-3-[(benzylcarbamoyl)(2-furylmethyl)amino]-3-[(3aS,5S,6R,6aS)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate

  • Molecular FormulaC32H38N2O8
  • Average mass578.653 Da
  • Monoisotopic mass578.262817 Da
  • ChemSpider ID9630817
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(3R)-3-[(Benzylcarbamoyl)(2-furylméthyl)amino]-3-[(3aS,5S,6R,6aS)-6-(benzyloxy)-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (3R)-3-[(benzylcarbamoyl)(2-furylmethyl)amino]-3-[(3aS,5S,6R,6aS)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate [ACD/IUPAC Name]
Ethyl-(3R)-3-[(benzylcarbamoyl)(2-furylmethyl)amino]-3-[(3aS,5S,6R,6aS)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoat [German] [ACD/IUPAC Name]
β-D-ido-Heptofuranuronic acid, 5,6-dideoxy-5-[(2-furanylmethyl)[[(phenylmethyl)amino]carbonyl]amino]-1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-, ethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 733.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.2±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 155.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6398.18
ACD/KOC (pH 5.5): 18448.75
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6398.13
ACD/KOC (pH 7.4): 18448.59
Polar Surface Area: 109 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 454.7±5.0 cm3

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