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

(2S,2'S)-3,3'-(5-{4-[(2S)-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 ID9795574

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

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

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

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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