ChemSpider 2D Image | (2S)-2-[(2S,3R)-10-{[(4-Fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid | C30H30F4N4O7S

(2S)-2-[(2S,3R)-10-{[(4-Fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid

  • Molecular FormulaC30H30F4N4O7S
  • Average mass666.640 Da
  • Monoisotopic mass666.177124 Da
  • ChemSpider ID35035229

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-[(2S,3R)-10-{[(4-Fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid [ACD/IUPAC Name]
(2S)-2-[(2S,3R)-10-{[(4-Fluorphenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluormethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propansäure [German] [ACD/IUPAC Name]
2H-1,5-Benzoxazocine-5(6H)-acetic acid, 10-[[(4-fluorophenyl)sulfonyl]amino]-3,4-dihydro-α,3-dimethyl-2-[[methyl[[[4-(trifluoromethyl)phenyl]amino]carbonyl]amino]methyl]-6-oxo-, (αS,2S,3R)- [ACD/Index Name]
Acide (2S)-2-[(2S,3R)-10-{[(4-fluorophényl)sulfonyl]amino}-3-méthyl-2-[(méthyl{[4-(trifluorométhyl)phényl]carbamoyl}amino)méthyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoïque [French] [ACD/IUPAC Name]
3M6

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: 1.591
Molar Refractivity: 157.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 14.49
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 466.2±3.0 cm3

Click to predict properties on the Chemicalize site


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