ChemSpider 2D Image | N-[2-(1,3-Benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | C18H27N2O9P

N-[2-(1,3-Benzodioxol-5-yl)ethyl]-N3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alaninamide

  • Molecular FormulaC18H27N2O9P
  • Average mass446.389 Da
  • Monoisotopic mass446.145416 Da
  • ChemSpider ID35034367

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Butanamide, N-[3-[[2-(1,3-benzodioxol-5-yl)ethyl]amino]-3-oxopropyl]-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)-, (2R)- [ACD/Index Name]
N-[2-(1,3-Benzodioxol-5-yl)ethyl]-N3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alaninamid [German] [ACD/IUPAC Name]
N-[2-(1,3-Benzodioxol-5-yl)ethyl]-N3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alaninamide [ACD/IUPAC Name]
N-[2-(1,3-Benzodioxol-5-yl)éthyl]-N3-[(2R)-2-hydroxy-3,3-diméthyl-4-(phosphonooxy)butanoyl]-β-alaninamide [French] [ACD/IUPAC Name]
SH3 [WLN]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -4.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 317.3±3.0 cm3

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