ChemSpider 2D Image | (2R)-2-[3-({[4-(Adamantan-1-yl)benzoyl]amino}methyl)-4-propoxybenzyl]butanoic acid | C32H41NO4

(2R)-2-[3-({[4-(Adamantan-1-yl)benzoyl]amino}methyl)-4-propoxybenzyl]butanoic acid

  • Molecular FormulaC32H41NO4
  • Average mass503.672 Da
  • Monoisotopic mass503.303558 Da
  • ChemSpider ID23321738

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(2R)-2-[3-({[4-(Adamantan-1-yl)benzoyl]amino}methyl)-4-propoxybenzyl]butanoic acid [ACD/IUPAC Name]
(2R)-2-[3-({[4-(Adamantan-1-yl)benzoyl]amino}methyl)-4-propoxybenzyl]butansäure [German] [ACD/IUPAC Name]
(2R)-2-[4-propoxy-3-({[4-(tricyclo[3.3.1.13,7]dec-1-yl)benzoyl]amino}methyl)benzyl]butanoic acid
Acide (2R)-2-[3-({[4-(adamantan-1-yl)benzoyl]amino}méthyl)-4-propoxybenzyl]butanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-ethyl-4-propoxy-3-[[(4-tricyclo[3.3.1.13,7]dec-1-ylbenzoyl)amino]methyl]-, (αR)- [ACD/Index Name]
(R)-2-{3-[(4-adamantan-1-yl-benzoylamino)-methyl]-4-propoxy-benzyl}-butyric acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL272137/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 681.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.2±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 145.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 15550.14
ACD/KOC (pH 5.5): 20259.90
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 247.71
ACD/KOC (pH 7.4): 322.74
Polar Surface Area: 76 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 433.8±3.0 cm3

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