ChemSpider 2D Image | N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]-beta-alanine | C13H17NO3S

N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]-β-alanine

  • Molecular FormulaC13H17NO3S
  • Average mass267.344 Da
  • Monoisotopic mass267.092926 Da
  • ChemSpider ID23145431

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]-β-alanin [German] [ACD/IUPAC Name]
N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]-β-alanine [ACD/IUPAC Name]
N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[(2S)-3-mercapto-1-oxo-2-(phenylmethyl)propyl]- [ACD/Index Name]
3-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-propionic acid
SQ-28603

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.3±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.04
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 219.8±3.0 cm3

Click to predict properties on the Chemicalize site


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