ChemSpider 2D Image | 2-(2-Butyn-1-yl)-2-{[4-(4-{[(2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl]amino}-1-piperidinyl)phenyl]sulfonyl}-4-hexynoic acid | C30H37N3O8S2

2-(2-Butyn-1-yl)-2-{[4-(4-{[(2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl]amino}-1-piperidinyl)phenyl]sulfonyl}-4-hexynoic acid

  • Molecular FormulaC30H37N3O8S2
  • Average mass631.760 Da
  • Monoisotopic mass631.202209 Da
  • ChemSpider ID8297557

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-(2-Butin-1-yl)-2-{[4-(4-{[(2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl]amino}-1-piperidinyl)phenyl]sulfonyl}-4-hexinsäure [German] [ACD/IUPAC Name]
2-(2-Butyn-1-yl)-2-{[4-(4-{[(2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl]amino}-1-piperidinyl)phenyl]sulfonyl}-4-hexynoic acid [ACD/IUPAC Name]
4-Hexynoic acid, 2-(2-butyn-1-yl)-2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-[(methylsulfonyl)amino]phenyl]ethyl]amino]-1-piperidinyl]phenyl]sulfonyl]- [ACD/Index Name]
Acide 2-(2-butyn-1-yl)-2-{[4-(4-{[(2R)-2-hydroxy-2-{4-hydroxy-3-[(méthylsulfonyl)amino]phényl}éthyl]amino}-1-pipéridinyl)phényl]sulfonyl}-4-hexynoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 896.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.6±3.0 kJ/mol
Flash Point: 496.1±37.1 °C
Index of Refraction: 1.662
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.70
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.51
Polar Surface Area: 190 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 79.5±5.0 dyne/cm
Molar Volume: 438.3±5.0 cm3

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