ChemSpider 2D Image | (3R)-3-({N-[(Adamantan-2-yloxy)carbonyl]-alpha-methyl-L-tryptophyl}amino)-4-(4-fluorophenyl)butanoic acid | C33H38FN3O5

(3R)-3-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyl-L-tryptophyl}amino)-4-(4-fluorophenyl)butanoic acid

  • Molecular FormulaC33H38FN3O5
  • Average mass575.670 Da
  • Monoisotopic mass575.279541 Da
  • ChemSpider ID8091819
  • defined stereocentres - 2 of 7 defined stereocentres


More details:






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

(3R)-3-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyl-L-tryptophyl}amino)-4-(4-fluorophenyl)butanoic acid [ACD/IUPAC Name]
(3R)-3-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyl-L-tryptophyl}amino)-4-(4-fluorphenyl)butansäure [German] [ACD/IUPAC Name]
Acide (3R)-3-({N-[(adamantan-2-yloxy)carbonyl]-α-méthyl-L-tryptophyl}amino)-4-(4-fluorophényl)butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-fluoro-β-[[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-, (βR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 839.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 127.9±3.0 kJ/mol
Flash Point: 461.8±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 155.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 431.86
ACD/KOC (pH 5.5): 1120.30
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 7.31
ACD/KOC (pH 7.4): 18.97
Polar Surface Area: 121 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 432.2±5.0 cm3

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