ChemSpider 2D Image | N-{(2S)-3-[(4-Bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamide | C25H28BrN4O6P

N-{(2S)-3-[(4-Bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamide

  • Molecular FormulaC25H28BrN4O6P
  • Average mass591.391 Da
  • Monoisotopic mass590.092957 Da
  • ChemSpider ID29396820
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-Alaninamide, N-[(2S)-3-[(4-bromophenyl)hydroxyphosphinyl]-1-oxo-2-[(3-phenyl-5-isoxazolyl)methyl]propyl]-L-alanyl- [ACD/Index Name]
N-{(2S)-3-[(4-Bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamide [ACD/IUPAC Name]
N-{(2S)-3-[(4-Bromophényl)(hydroxy)phosphoryl]-2-[(3-phényl-1,2-oxazol-5-yl)méthyl]propanoyl}-L-alanyl-L-alaninamide [French] [ACD/IUPAC Name]
N-{(2S)-3-[(4-Bromphenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamid [German] [ACD/IUPAC Name]
N-{(2s)-3-[(R)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-[(3-Phenyl-1,2-Oxazol-5-Yl)methyl]propanoyl}-L-Alanyl-L-Alaninamide
10.1021/jm301574d

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

Density: 1.5±0.1 g/cm3
Boiling Point: 975.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.8±3.0 kJ/mol
Flash Point: 543.4±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 393.5±5.0 cm3

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