ChemSpider 2D Image | (4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid | C13H25NO5

(4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid

  • Molecular FormulaC13H25NO5
  • Average mass275.341 Da
  • Monoisotopic mass275.173279 Da
  • ChemSpider ID96446454

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptanoic acid [ACD/IUPAC Name]
(4S)-3-Hydroxy-6-methyl-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)heptansäure [German] [ACD/IUPAC Name]
Acide (4S)-3-hydroxy-6-méthyl-4-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-6-methyl-, (4S)- [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: 440.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 219.9±27.3 °C
Index of Refraction: 1.479
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.29
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 248.7±3.0 cm3

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