ChemSpider 2D Image | (2R)-2-Benzyl-3-[4-propoxy-3-({[4-(2-pyrimidinyl)benzoyl]amino}methyl)phenyl]propanoic acid | C31H31N3O4

(2R)-2-Benzyl-3-[4-propoxy-3-({[4-(2-pyrimidinyl)benzoyl]amino}methyl)phenyl]propanoic acid

  • Molecular FormulaC31H31N3O4
  • Average mass509.595 Da
  • Monoisotopic mass509.231445 Da
  • ChemSpider ID30816682

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Benzyl-3-[4-propoxy-3-({[4-(2-pyrimidinyl)benzoyl]amino}methyl)phenyl]propanoic acid [ACD/IUPAC Name]
(2R)-2-Benzyl-3-[4-propoxy-3-({[4-(2-pyrimidinyl)benzoyl]amino}methyl)phenyl]propansäure [German] [ACD/IUPAC Name]
(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
Acide (2R)-2-benzyl-3-[4-propoxy-3-({[4-(2-pyrimidinyl)benzoyl]amino}méthyl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(phenylmethyl)-4-propoxy-3-[[[4-(2-pyrimidinyl)benzoyl]amino]methyl]-, (αR)- [ACD/Index Name]
EK1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 663.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.9±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 145.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 624.52
ACD/KOC (pH 5.5): 1988.27
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 9.90
ACD/KOC (pH 7.4): 31.50
Polar Surface Area: 101 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 420.8±3.0 cm3

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