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Search term: BKIADFDXLKFQRT-CCKFTAQKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S)-3-(4-Biphenylyl)-2-{[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino}propanoic acid | C21H25NO3S

(2S)-3-(4-Biphenylyl)-2-{[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino}propanoic acid

  • Molecular FormulaC21H25NO3S
  • Average mass371.493 Da
  • Monoisotopic mass371.155518 Da
  • ChemSpider ID23313039

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-3-(4-Biphenylyl)-2-{[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-3-(4-Biphenylyl)-2-{[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino}propansäure [German] [ACD/IUPAC Name]
(2S)-3-(biphenyl-4-yl)-2-{[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino}propanoic acid (non-preferred name)
Acide (2S)-3-(4-biphénylyl)-2-{[(2S,3R)-3-méthyl-2-sulfanylpentanoyl]amino}propanoïque [French] [ACD/IUPAC Name]
(S)-3-biphenyl-4-yl-2-((2S,3R)-2-mercapto-3-methyl-pentanoylamino)-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: 599.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 6.72
ACD/KOC (pH 5.5): 29.05
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 105 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 318.8±3.0 cm3

Click to predict properties on the Chemicalize site


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