ChemSpider 2D Image | (3S)-3-[({[2-Methyl(1-~2~H_1_)-2-propanyl]oxy}carbonyl)amino]-4-phenylbutanoic acid | C15H20DNO4

(3S)-3-[({[2-Methyl(1-2H1)-2-propanyl]oxy}carbonyl)amino]-4-phenylbutanoic acid

  • Molecular FormulaC15H20DNO4
  • Average mass280.338 Da
  • Monoisotopic mass280.153320 Da
  • ChemSpider ID68897768

  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S)-3-[({[2-Methyl(1-2H1)-2-propanyl]oxy}carbonyl)amino]-4-phenylbutanoic acid [ACD/IUPAC Name]
(3S)-3-[({[2-Methyl(1-2H1)-2-propanyl]oxy}carbonyl)amino]-4-phenylbutansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-[({[2-méthyl(1-2H1)-2-propanyl]oxy}carbonyl)amino]-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-[[[(1,1-dimethylethyl-2-d)oxy]carbonyl]amino]-, (βS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 444.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 222.8±26.8 °C
Index of Refraction: 1.525
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 5.64
ACD/KOC (pH 5.5): 53.19
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 245.1±3.0 cm3

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