ChemSpider 2D Image | RB-101 | C31H38N2O3S3

RB-101

  • Molecular FormulaC31H38N2O3S3
  • Average mass582.840 Da
  • Monoisotopic mass582.204468 Da
  • ChemSpider ID106792
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

135949-60-9 [RN]
Benzyl N-(3-{[(2S)-2-amino-4-(methylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)-L-phenylalaninate [ACD/IUPAC Name]
Benzyl-N-(3-{[(2S)-2-amino-4-(methylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-(2-(((2-amino-4-(methylthio)butyl)dithio)methyl)-1-oxo-3-phenylpropyl)-, phenylmethyl ester
L-Phenylalanine, N-[3-[[(2S)-2-amino-4-(methylthio)butyl]dithio]-1-oxo-2-(phenylmethyl)propyl]-, phenylmethyl ester [ACD/Index Name]
N-(3-{[(2S)-2-Amino-4-(méthylsulfanyl)butyl]disulfanyl}-2-benzylpropanoyl)-L-phénylalaninate de benzyle [French] [ACD/IUPAC Name]
RB-101 [Wiki]
BENZYL (2S)-2-[2-({[(2S)-2-AMINO-4-(METHYLSULFANYL)BUTYL]DISULFANYL}METHYL)-3-PHENYLPROPANAMIDO]-3-PHENYLPROPANOATE
N-(2-benzyl-3-((2-amino-4-methylthio)butyl dithio)-1-oxopropyl)phenylalanine benzyl ester

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

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

Click to predict properties on the Chemicalize site





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