ChemSpider 2D Image | (2S)-2-Hydroxy-3-methyl-N-[(2S)-1-{[(1R)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]amino}-1-oxo-2-propanyl]butanamide | C19H27N3O4

(2S)-2-Hydroxy-3-methyl-N-[(2S)-1-{[(1R)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]amino}-1-oxo-2-propanyl]butanamide

  • Molecular FormulaC19H27N3O4
  • Average mass361.435 Da
  • Monoisotopic mass361.200165 Da
  • ChemSpider ID29314844

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-Hydroxy-3-methyl-N-[(2S)-1-{[(1R)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]amino}-1-oxo-2-propanyl]butanamid [German] [ACD/IUPAC Name]
(2S)-2-Hydroxy-3-methyl-N-[(2S)-1-{[(1R)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzazepin-1-yl]amino}-1-oxo-2-propanyl]butanamide [ACD/IUPAC Name]
(2S)-2-Hydroxy-3-méthyl-N-[(2S)-1-{[(1R)-3-méthyl-2-oxo-2,3,4,5-tétrahydro-1H-3-benzazépin-1-yl]amino}-1-oxo-2-propanyl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 2-hydroxy-3-methyl-N-[(1S)-1-methyl-2-oxo-2-[[(1R)-2,3,4,5-tetrahydro-3-methyl-2-oxo-1H-3-benzazepin-1-yl]amino]ethyl]-, (2S)- [ACD/Index Name]
425386-60-3 [RN]
LY-450139, LY450139
Semagacestat (LY450139)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 681.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.2±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.29
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 99.29
Polar Surface Area: 99 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 296.0±5.0 cm3

Click to predict properties on the Chemicalize site


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