ChemSpider 2D Image | N-[(Benzyloxy)carbonyl]-3-(5,9-bis{[(2-methyl-2-propanyl)oxy]carbonyl}-1,5,9-triazacyclododecan-1-yl)-L-alanine | C30H48N4O8

N-[(Benzyloxy)carbonyl]-3-(5,9-bis{[(2-methyl-2-propanyl)oxy]carbonyl}-1,5,9-triazacyclododecan-1-yl)-L-alanine

  • Molecular FormulaC30H48N4O8
  • Average mass592.724 Da
  • Monoisotopic mass592.347229 Da
  • ChemSpider ID17261139

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,5,9-Triazacyclododecane-1,5-dicarboxylic acid, 9-[(2S)-2-carboxy-2-[[(phenylmethoxy)carbonyl]amino]ethyl]-, 1,5-bis(1,1-dimethylethyl) ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-3-(5,9-bis{[(2-methyl-2-propanyl)oxy]carbonyl}-1,5,9-triazacyclododecan-1-yl)-L-alanin [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-3-(5,9-bis{[(2-methyl-2-propanyl)oxy]carbonyl}-1,5,9-triazacyclododecan-1-yl)-L-alanine [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]-3-(5,9-bis{[(2-méthyl-2-propanyl)oxy]carbonyl}-1,5,9-triazacyclododécan-1-yl)-L-alanine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 718.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.2±32.9 °C
Index of Refraction: 1.519
Molar Refractivity: 156.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 3.72
ACD/KOC (pH 5.5): 17.36
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 16.77
Polar Surface Area: 138 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 515.5±3.0 cm3

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