Found 1 result

Search term: BNECOBGISSOLPT-FCHUYYIVSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | compound 1b [PMID: 18078750] | C24H23NO3S

compound 1b [PMID: 18078750]

  • Molecular FormulaC24H23NO3S
  • Average mass405.509 Da
  • Monoisotopic mass405.139862 Da
  • ChemSpider ID23233950

  • 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-{[(2R)-3-phenyl-2-sulfanylpropanoyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-3-(4-Biphenylyl)-2-{[(2R)-3-phenyl-2-sulfanylpropanoyl]amino}propansäure [German] [ACD/IUPAC Name]
(2S)-3-(biphenyl-4-yl)-2-{[(2R)-3-phenyl-2-sulfanylpropanoyl]amino}propanoic acid (non-preferred name)
Acide (2S)-3-(4-biphénylyl)-2-{[(2R)-3-phényl-2-sulfanylpropanoyl]amino}propanoïque [French] [ACD/IUPAC Name]
compound 1b [PMID: 18078750]
(2S)-3-(4-phenylphenyl)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
(S)-3-biphenyl-4-yl-2-((R)-2-mercapto-3-phenyl-propionylamino)-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: 666.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 356.7±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 38.35
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.87
Polar Surface Area: 105 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 329.6±3.0 cm3

Click to predict properties on the Chemicalize site


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