ChemSpider 2D Image | 3,3'-{6-[5-(2-Amino-2-carboxyethyl)-2-hydroxyphenoxy]-6'-hydroxy-3,3'-biphenyldiyl}bis(2-aminopropanoic acid) | C27H29N3O9

3,3'-{6-[5-(2-Amino-2-carboxyethyl)-2-hydroxyphenoxy]-6'-hydroxy-3,3'-biphenyldiyl}bis(2-aminopropanoic acid)

  • Molecular FormulaC27H29N3O9
  • Average mass539.534 Da
  • Monoisotopic mass539.190369 Da
  • ChemSpider ID169902

More details:






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

3,3'-{6-[5-(2-Amino-2-carboxyethyl)-2-hydroxyphenoxy]-6'-hydroxy-3,3'-biphenyldiyl}bis(2-aminopropanoic acid) [ACD/IUPAC Name]
3,3'-{6-[5-(2-Amino-2-carboxyethyl)-2-hydroxyphenoxy]-6'-hydroxy-3,3'-biphenyldiyl}bis(2-aminopropansäure) [German] [ACD/IUPAC Name]
Acide 3,3'-{6-[5-(2-amino-2-carboxyéthyl)-2-hydroxyphénoxy]-6'-hydroxy-3,3'-biphényldiyl}bis(2-aminopropanoïque) [French] [ACD/IUPAC Name]
(1,1'-Biphenyl)-3,3'-dipropanoic acid, α,α'-diamino-6-(5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy)-6'-hydroxy-
2-amino-3-[4-[5-(2-amino-3-hydroxy-3-oxopropyl)-2-hydroxyphenoxy]-3-[5-(2-amino-3-hydroxy-3-oxopropyl)-2-hydroxyphenyl]phenyl]propanoic acid
77533-78-9 [RN]
Isotrityrosine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 782.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.2±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 366.2±3.0 cm3

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