ChemSpider 2D Image | {[(3R)-3-{[(2R)-3-[(2-Aminophenyl)sulfanyl]-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-1-butoxy-5-methyl-1-oxo-2-hexanyl]oxy}acetic acid | C24H37N3O7S

{[(3R)-3-{[(2R)-3-[(2-Aminophenyl)sulfanyl]-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-1-butoxy-5-methyl-1-oxo-2-hexanyl]oxy}acetic acid

  • Molecular FormulaC24H37N3O7S
  • Average mass511.632 Da
  • Monoisotopic mass511.235229 Da
  • ChemSpider ID9202818

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

{[(3R)-3-{[(2R)-3-[(2-Aminophenyl)sulfanyl]-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-1-butoxy-5-methyl-1-oxo-2-hexanyl]oxy}acetic acid [ACD/IUPAC Name]
{[(3R)-3-{[(2R)-3-[(2-Aminophenyl)sulfanyl]-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-1-butoxy-5-methyl-1-oxo-2-hexanyl]oxy}essigsäure [German] [ACD/IUPAC Name]
Acide {[(3R)-3-{[(2R)-3-[(2-aminophényl)sulfanyl]-1-(méthylamino)-1-oxo-2-propanyl]carbamoyl}-1-butoxy-5-méthyl-1-oxo-2-hexanyl]oxy}acétique [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[[(1R)-1-[[(2-aminophenyl)thio]methyl]-2-(methylamino)-2-oxoethyl]amino]carbonyl]-2-(carboxymethoxy)-5-methyl-, 1-butyl ester, (3R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 806.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 441.3±34.3 °C
Index of Refraction: 1.561
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.67
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 415.2±5.0 cm3

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