ChemSpider 2D Image | (2S)-1-(Benzyloxy)-1-oxo-2-propanyl (2R,3R)-2-methyl-3-[({2-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]-1,3-thiazol-4-yl}carbonyl)amino]hexanoate | C28H39N3O7S

(2S)-1-(Benzyloxy)-1-oxo-2-propanyl (2R,3R)-2-methyl-3-[({2-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]-1,3-thiazol-4-yl}carbonyl)amino]hexanoate

  • Molecular FormulaC28H39N3O7S
  • Average mass561.690 Da
  • Monoisotopic mass561.250854 Da
  • ChemSpider ID13171890

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R)-2-Méthyl-3-[({2-[(1S)-1-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)éthyl]-1,3-thiazol-4-yl}carbonyl)amino]hexanoate de (2S)-1-(benzyloxy)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
(2S)-1-(Benzyloxy)-1-oxo-2-propanyl (2R,3R)-2-methyl-3-[({2-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]-1,3-thiazol-4-yl}carbonyl)amino]hexanoate [ACD/IUPAC Name]
(2S)-1-(Benzyloxy)-1-oxo-2-propanyl-(2R,3R)-2-methyl-3-[({2-[(1S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)ethyl]-1,3-thiazol-4-yl}carbonyl)amino]hexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 3-[[[2-[(1S)-1-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-4-thiazolyl]carbonyl]amino]-2-methyl-, (1S)-1-methyl-2-oxo-2-(phenylmethoxy)ethyl ester, (2R,3R)- [ACD/Index Name]
(2S)-1-(benzyloxy)-1-oxopropan-2-yl (2R,3R)-3-({2-[(1S)-1-{[(tert-butoxy)carbonyl]amino}ethyl]-1,3-thiazol-4-yl}formamido)-2-methylhexanoate
927438-81-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 705.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.2±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 148.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1866.52
ACD/KOC (pH 5.5): 7638.39
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1866.18
ACD/KOC (pH 7.4): 7636.97
Polar Surface Area: 161 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 474.8±3.0 cm3

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