ChemSpider 2D Image | (3S)-3-{[(Benzyloxy)carbonyl]amino}-3-(4,5-difluoro-2-iodophenyl)propanoic acid | C17H14F2INO4

(3S)-3-{[(Benzyloxy)carbonyl]amino}-3-(4,5-difluoro-2-iodophenyl)propanoic acid

  • Molecular FormulaC17H14F2INO4
  • Average mass461.199 Da
  • Monoisotopic mass460.993561 Da
  • ChemSpider ID97683136

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-{[(Benzyloxy)carbonyl]amino}-3-(4,5-difluor-2-iodphenyl)propansäure [German] [ACD/IUPAC Name]
(3S)-3-{[(Benzyloxy)carbonyl]amino}-3-(4,5-difluoro-2-iodophenyl)propanoic acid [ACD/IUPAC Name]
Acide (3S)-3-{[(benzyloxy)carbonyl]amino}-3-(4,5-difluoro-2-iodophényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4,5-difluoro-2-iodo-β-[[(phenylmethoxy)carbonyl]amino]-, (βS)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 555.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 289.5±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 14.92
ACD/KOC (pH 5.5): 91.10
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 76 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 270.6±3.0 cm3

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