ChemSpider 2D Image | (2S)-3-(2',6'-Dimethoxy-4-biphenylyl)-2-{[(3-{[2-(4-morpholinyl)ethyl]sulfonyl}-3-piperidinyl)carbonyl]amino}propanoic acid | C29H39N3O8S

(2S)-3-(2',6'-Dimethoxy-4-biphenylyl)-2-{[(3-{[2-(4-morpholinyl)ethyl]sulfonyl}-3-piperidinyl)carbonyl]amino}propanoic acid

  • Molecular FormulaC29H39N3O8S
  • Average mass589.700 Da
  • Monoisotopic mass589.245789 Da
  • ChemSpider ID8364184

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-3-(2',6'-Dimethoxy-4-biphenylyl)-2-{[(3-{[2-(4-morpholinyl)ethyl]sulfonyl}-3-piperidinyl)carbonyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-3-(2',6'-Dimethoxy-4-biphenylyl)-2-{[(3-{[2-(4-morpholinyl)ethyl]sulfonyl}-3-piperidinyl)carbonyl]amino}propansäure [German] [ACD/IUPAC Name]
(2S)-3-(2',6'-dimethoxybiphenyl-4-yl)-2-{[(3-{[2-(morpholin-4-yl)ethyl]sulfonyl}piperidin-3-yl)carbonyl]amino}propanoic acid (non-preferred name)
Acide (2S)-3-(2',6'-diméthoxy-4-biphénylyl)-2-{[(3-{[2-(4-morpholinyl)éthyl]sulfonyl}-3-pipéridinyl)carbonyl]amino}propanoïque [French] [ACD/IUPAC Name]
3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-morpholin-4-yl-ethanesulfonyl)-piperidine-3-carbonyl]-amino}-propionic acid
CHEMBL171032

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

Density: 1.3±0.1 g/cm3
Boiling Point: 817.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 448.4±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 153.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 437.7±5.0 cm3

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