ChemSpider 2D Image | 3-{[(2S)-2-Benzyl-3-(propionylsulfanyl)propanoyl]amino}-5-methylbenzoic acid | C21H23NO4S

3-{[(2S)-2-Benzyl-3-(propionylsulfanyl)propanoyl]amino}-5-methylbenzoic acid

  • Molecular FormulaC21H23NO4S
  • Average mass385.477 Da
  • Monoisotopic mass385.134766 Da
  • ChemSpider ID34986212

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{[(2S)-2-Benzyl-3-(propionylsulfanyl)propanoyl]amino}-5-methylbenzoesäure [German] [ACD/IUPAC Name]
3-{[(2S)-2-Benzyl-3-(propionylsulfanyl)propanoyl]amino}-5-methylbenzoic acid [ACD/IUPAC Name]
Acide 3-{[(2S)-2-benzyl-3-(propionylsulfanyl)propanoyl]amino}-5-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-methyl-5-[[(2S)-1-oxo-3-[(1-oxopropyl)thio]-2-(phenylmethyl)propyl]amino]- [ACD/Index Name]
151774-56-0 [RN]
BL-2401
UNII-0S7F723B89

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 328.0±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 112.41
ACD/KOC (pH 5.5): 418.28
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 3.30
ACD/KOC (pH 7.4): 12.28
Polar Surface Area: 109 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 306.0±3.0 cm3

Click to predict properties on the Chemicalize site


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