ChemSpider 2D Image | 4-({[(2R,4R,5S,6S)-6-[4-(Hydroxymethyl)phenyl]-2-{4-[({[(2S)-1-methoxy-1-oxo-3-phenyl-2-propanyl]carbamoyl}amino)methyl]phenyl}-5-methyl-1,3-dioxan-4-yl]methyl}sulfanyl)benzoic acid | C38H40N2O8S

4-({[(2R,4R,5S,6S)-6-[4-(Hydroxymethyl)phenyl]-2-{4-[({[(2S)-1-methoxy-1-oxo-3-phenyl-2-propanyl]carbamoyl}amino)methyl]phenyl}-5-methyl-1,3-dioxan-4-yl]methyl}sulfanyl)benzoic acid

  • Molecular FormulaC38H40N2O8S
  • Average mass684.798 Da
  • Monoisotopic mass684.250549 Da
  • ChemSpider ID5122683

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-({[(2R,4R,5S,6S)-6-[4-(Hydroxymethyl)phenyl]-2-{4-[({[(2S)-1-methoxy-1-oxo-3-phenyl-2-propanyl]carbamoyl}amino)methyl]phenyl}-5-methyl-1,3-dioxan-4-yl]methyl}sulfanyl)benzoesäure [German] [ACD/IUPAC Name]
4-({[(2R,4R,5S,6S)-6-[4-(Hydroxymethyl)phenyl]-2-{4-[({[(2S)-1-methoxy-1-oxo-3-phenyl-2-propanyl]carbamoyl}amino)methyl]phenyl}-5-methyl-1,3-dioxan-4-yl]methyl}sulfanyl)benzoic acid [ACD/IUPAC Name]
Acide 4-({[(2R,4R,5S,6S)-6-[4-(hydroxyméthyl)phényl]-2-{4-[({[(2S)-1-méthoxy-1-oxo-3-phényl-2-propanyl]carbamoyl}amino)méthyl]phényl}-5-méthyl-1,3-dioxan-4-yl]méthyl}sulfanyl)benzoïque [French] [ACD/IUPAC Name]
L-Phenylalanine, N-[[[[4-[(2R,4R,5S,6S)-4-[[(4-carboxyphenyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]amino]carbonyl]-, methyl ester [ACD/Index Name]

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

DIOX2_009013 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 925.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.9±3.0 kJ/mol
Flash Point: 513.2±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 187.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 1038.32
ACD/KOC (pH 5.5): 1997.71
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 32.14
ACD/KOC (pH 7.4): 61.84
Polar Surface Area: 169 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 509.1±5.0 cm3

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