ChemSpider 2D Image | (4R,5S)-5-Methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid | C13H25NO4

(4R,5S)-5-Methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid

  • Molecular FormulaC13H25NO4
  • Average mass259.342 Da
  • Monoisotopic mass259.178345 Da
  • ChemSpider ID23894760

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5S)-5-Methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid [ACD/IUPAC Name]
(4R,5S)-5-Methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptansäure [German] [ACD/IUPAC Name]
Acide (4R,5S)-5-méthyl-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methyl-, (4R,5S)- [ACD/Index Name]
(4R,5S)-4-((tert-Butoxycarbonyl)amino)-5-methylheptanoic acid
(4R,5S)-4-[(t-Butoxycarbonyl)amino]-5-methylheptanoic acid
(4R,5S)-4-{[(tert-butoxy)carbonyl]amino}-5-methylheptanoic acid
(4R,5S)-5-Methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
(4R,5S)-Boc-4-amino-5-methyl-heptanoic acid
(4R.5S)-4-[(t-Butoxycarbonyl)amino]-5-methylheptanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 396.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 193.7±23.2 °C
Index of Refraction: 1.463
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 68.43
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 76 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 250.8±3.0 cm3

Click to predict properties on the Chemicalize site


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