ChemSpider 2D Image | Benzyl N-(3-{[2-amino-4-(methylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)phenylalaninate | C31H38N2O3S3

Benzyl N-(3-{[2-amino-4-(methylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)phenylalaninate

  • Molecular FormulaC31H38N2O3S3
  • Average mass582.840 Da
  • Monoisotopic mass582.204468 Da
  • ChemSpider ID8636323

More details:

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

Benzyl N-(3-{[2-amino-4-(methylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)phenylalaninate [ACD/IUPAC Name]
Benzyl-N-(3-{[2-amino-4-(methylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)phenylalaninat [German] [ACD/IUPAC Name]
N-(3-{[2-Amino-4-(méthylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)phénylalaninate de benzyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[3-[[2-amino-4-(methylthio)butyl]dithio]-1-oxo-2-(phenylmethyl)propyl]-, phenylmethyl ester [ACD/Index Name]
135949-60-9 [RN]

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

RB 101 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 757.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 411.9±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 168.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 54.38
ACD/KOC (pH 5.5): 89.80
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 1442.17
ACD/KOC (pH 7.4): 2381.59
Polar Surface Area: 157 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 481.4±3.0 cm3

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