ChemSpider 2D Image | (2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclobutyl-2-sulfanylacetyl]amino}propanoic acid | C21H23NO3S

(2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclobutyl-2-sulfanylacetyl]amino}propanoic acid

  • Molecular FormulaC21H23NO3S
  • Average mass369.477 Da
  • Monoisotopic mass369.139862 Da
  • ChemSpider ID23322556

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclobutyl-2-sulfanylacetyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclobutyl-2-sulfanylacetyl]amino}propansäure [German] [ACD/IUPAC Name]
(2S)-3-(biphenyl-4-yl)-2-{[(2S)-2-cyclobutyl-2-sulfanylacetyl]amino}propanoic acid (non-preferred name)
Acide (2S)-3-(4-biphénylyl)-2-{[(2S)-2-cyclobutyl-2-sulfanylacétyl]amino}propanoïque [French] [ACD/IUPAC Name]
(S)-3-biphenyl-4-yl-2-((S)-2-cyclobutyl-2-mercapto-acetylamino)-propionic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 624.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.3±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 14.92
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 297.1±3.0 cm3

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