ChemSpider 2D Image | N-[(2S)-3-[(4-Bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chloro-4-biphenylyl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alanyl-L-alaninamide | C31H31BrClN4O6P

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

  • Molecular FormulaC31H31BrClN4O6P
  • Average mass701.932 Da
  • Monoisotopic mass700.085327 Da
  • ChemSpider ID29397544

  • 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]-2-[[3-(3'-chloro[1,1'-biphenyl]-4-yl)-5-isoxazolyl]methyl]-1-oxopropyl]-L-alanyl- [ACD/Index Name]
N-[(2S)-3-[(4-Bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chloro-4-biphenylyl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alanyl-L-alaninamide [ACD/IUPAC Name]
N-[(2S)-3-[(4-Bromophényl)(hydroxy)phosphoryl]-2-{[3-(3'-chloro-4-biphénylyl)-1,2-oxazol-5-yl]méthyl}propanoyl]-L-alanyl-L-alaninamide [French] [ACD/IUPAC Name]
N-[(2S)-3-[(4-Bromphenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlor-4-biphenylyl)-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-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}propanoyl]-L-Alanyl-L-Alaninamide
R4B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1050.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.1±3.0 kJ/mol
Flash Point: 589.2±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.50
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 461.9±5.0 cm3

Click to predict properties on the Chemicalize site


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