ChemSpider 2D Image | (2S)-2-{3-[({4-[(3s,5s,7s)-Adamantan-1-yl]benzoyl}amino)methyl]-4-propoxybenzyl}-3-phenylpropanoic acid | C37H43NO4

(2S)-2-{3-[({4-[(3s,5s,7s)-Adamantan-1-yl]benzoyl}amino)methyl]-4-propoxybenzyl}-3-phenylpropanoic acid

  • Molecular FormulaC37H43NO4
  • Average mass565.742 Da
  • Monoisotopic mass565.319214 Da
  • ChemSpider ID26325751
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S)-2-{3-[({4-[(3s,5s,7s)-Adamantan-1-yl]benzoyl}amino)methyl]-4-propoxybenzyl}-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-{3-[({4-[(3s,5s,7s)-Adamantan-1-yl]benzoyl}amino)methyl]-4-propoxybenzyl}-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{3-[({4-[(3s,5s,7s)-adamantan-1-yl]benzoyl}amino)méthyl]-4-propoxybenzyl}-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(phenylmethyl)-4-propoxy-3-[[(4-tricyclo[3.3.1.13,7]dec-1-ylbenzoyl)amino]methyl]-, (αS)- [ACD/Index Name]
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.13,7]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
M7S

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

Density: 1.2±0.1 g/cm3
Boiling Point: 728.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 394.4±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 165.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.78
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 66249.88
ACD/KOC (pH 5.5): 55956.12
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 1049.42
ACD/KOC (pH 7.4): 886.36
Polar Surface Area: 76 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 478.0±3.0 cm3

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