ChemSpider 2D Image | (3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-{[N-(2-quinolinylcarbonyl)-L-valyl]amino}pentanoic acid | C26H25F2N3O6

(3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-{[N-(2-quinolinylcarbonyl)-L-valyl]amino}pentanoic acid

  • Molecular FormulaC26H25F2N3O6
  • Average mass513.490 Da
  • Monoisotopic mass513.171143 Da
  • ChemSpider ID21243011
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S)-3-{[N-(2-Chinolinylcarbonyl)-L-valyl]amino}-5-(2,6-difluorphenoxy)-4-oxopentansäure [German] [ACD/IUPAC Name]
(3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-{[N-(2-quinolinylcarbonyl)-L-valyl]amino}pentanoic acid [ACD/IUPAC Name]
Acide (3S)-5-(2,6-difluorophénoxy)-4-oxo-3-{[N-(2-quinoléinylcarbonyl)-L-valyl]amino}pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-1-oxo-2-[(2-quinolinylcarbonyl)amino]butyl]amino]-4-oxo-, (3S)- [ACD/Index Name]
(3S)?-5-?(2,?6-?difluorophenoxy)?-?3-?[[(2S)?-?3-?methyl-?1-?oxo-?2-?[(2-?quinolinylcarbonyl)?amino]?butyl]?amino]?-?4-?oxo-pentanoic acid
(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-1-oxo-2-[(2-quinolinylcarbonyl)amino]butyl]amino]-4-oxo-pentanoic acid
(3s)-5-(2,6-difluorophenoxy)-3-[[(2s)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxo-pentanoic acid
(3S)-5-(2,6-difluorophenoxy)-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxopentanoic acid
(3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-{[N-(quinoline-2-carbonyl)-L-valyl]amino}pentanoic acid
(S)-5-(2,6-Difluorophenoxy)-3-((S)-3-methyl-2-(quinoline-2-carboxamido)butanamido)-4-oxopentanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 808.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 443.0±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 28.29
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 381.3±3.0 cm3

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