ChemSpider 2D Image | (2S,3S)-2-Amino-4-cyclopropyl-3-{(3R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoro-1-pyrrolidinyl]-1-butanone | C20H28F2N4O4S

(2S,3S)-2-Amino-4-cyclopropyl-3-{(3R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoro-1-pyrrolidinyl]-1-butanone

  • Molecular FormulaC20H28F2N4O4S
  • Average mass458.522 Da
  • Monoisotopic mass458.179932 Da
  • ChemSpider ID64873350

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S,3S)-2-Amino-4-cyclopropyl-3-{(3R)-3-[2-fluor-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluor-1-pyrrolidinyl]-1-butanon [German] [ACD/IUPAC Name]
(2S,3S)-2-Amino-4-cyclopropyl-3-{(3R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoro-1-pyrrolidinyl]-1-butanone [ACD/IUPAC Name]
(2S,3S)-2-Amino-4-cyclopropyl-3-{(3R)-3-[2-fluoro-4-(méthylsulfonyl)phényl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoro-1-pyrrolidinyl]-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 2-amino-4-cyclopropyl-3-[(3R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoro-1-pyrrolidinyl]-, (2S,3S)- [ACD/Index Name]
(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.3±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 111.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 122 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 322.7±5.0 cm3

Click to predict properties on the Chemicalize site


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