ChemSpider 2D Image | (2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoic acid | C23H39N3O6S2

(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoic acid

  • Molecular FormulaC23H39N3O6S2
  • Average mass517.702 Da
  • Monoisotopic mass517.228027 Da
  • ChemSpider ID8431520

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoic acid [ACD/IUPAC Name]
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-méthylpentyl]oxy}-3-phénylpropanoyl]amino}-4-(méthylsulfonyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentyl]oxy]-1-oxo-3-phenylpropyl]amino]-4-(methylsulfonyl)-, (2S)- [ACD/Index Name]
(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-Amino-3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoic acid
L-739750

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

Density: 1.2±0.1 g/cm3
Boiling Point: 777.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.8±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 2.77
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 426.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement