ChemSpider 2D Image | Methyl N-[(3-{(2S,4S,5R,6R)-4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl}phenyl)carbamoyl]-L-phenylalaninate | C37H37N3O6S2

Methyl N-[(3-{(2S,4S,5R,6R)-4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl}phenyl)carbamoyl]-L-phenylalaninate

  • Molecular FormulaC37H37N3O6S2
  • Average mass683.836 Da
  • Monoisotopic mass683.212402 Da
  • ChemSpider ID5117489
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

L-Phenylalanine, N-[[[3-[(2S,4S,5R,6R)-4-[(2-benzothiazolylthio)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-[(3-{(2S,4S,5R,6R)-4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl}phenyl)carbamoyl]-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-[(3-{(2S,4S,5R,6R)-4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl}phenyl)carbamoyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
N-[(3-{(2S,4S,5R,6R)-4-[(1,3-Benzothiazol-2-ylsulfanyl)méthyl]-6-[4-(hydroxyméthyl)phényl]-5-méthyl-1,3-dioxan-2-yl}phényl)carbamoyl]-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]

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

DIOX2_003815 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 190.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53154.57
ACD/KOC (pH 5.5): 83969.65
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53135.96
ACD/KOC (pH 7.4): 83940.24
Polar Surface Area: 173 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 499.3±5.0 cm3

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