ChemSpider 2D Image | 3,3'-{5-[4-(2-Amino-2-carboxyethyl)phenoxy]-6,6'-dihydroxy-3,3'-biphenyldiyl}bis(2-aminopropanoic acid) | C27H29N3O9

3,3'-{5-[4-(2-Amino-2-carboxyethyl)phenoxy]-6,6'-dihydroxy-3,3'-biphenyldiyl}bis(2-aminopropanoic acid)

  • Molecular FormulaC27H29N3O9
  • Average mass539.534 Da
  • Monoisotopic mass539.190369 Da
  • ChemSpider ID110806

More details:






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

3,3'-{5-[4-(2-Amino-2-carboxyethyl)phenoxy]-6,6'-dihydroxy-3,3'-biphenyldiyl}bis(2-aminopropanoic acid) [ACD/IUPAC Name]
3,3'-{5-[4-(2-Amino-2-carboxyethyl)phenoxy]-6,6'-dihydroxy-3,3'-biphenyldiyl}bis(2-aminopropansäure) [German] [ACD/IUPAC Name]
Acide 3,3'-{5-[4-(2-amino-2-carboxyéthyl)phénoxy]-6,6'-dihydroxy-3,3'-biphényldiyl}bis(2-aminopropanoïque) [French] [ACD/IUPAC Name]
126723-16-8 [RN]
2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid
5-(4''-(2-Carboxy-2-aminoethyl)phenoxy)-3,3'-dityrosine
5-[4-(2-Amino-2-carboxyethyl)phenoxy]-3,3'-dityrosine
Pulcherosine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 778.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.8±3.0 kJ/mol
Flash Point: 424.5±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: 0.37
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
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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