ChemSpider 2D Image | Dimethyl N-[(3S)-1-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-heptanyl]-L-aspartate | C27H44N4O7

Dimethyl N-[(3S)-1-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-heptanyl]-L-aspartate

  • Molecular FormulaC27H44N4O7
  • Average mass536.661 Da
  • Monoisotopic mass536.320984 Da
  • ChemSpider ID9310413

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

Dimethyl N-[(3S)-1-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-heptanyl]-L-aspartate [ACD/IUPAC Name]
Dimethyl-N-[(3S)-1-{[(2S)-1-amino-1-oxo-3-phenyl-2-propanyl]amino}-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-heptanyl]-L-aspartat [German] [ACD/IUPAC Name]
L-Aspartic acid, N-[(2S)-1-[[[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]amino]methyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]hexyl]-, dimethyl ester [ACD/Index Name]
N-[(3S)-1-{[(2S)-1-Amino-1-oxo-3-phényl-2-propanyl]amino}-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-2-heptanyl]-L-aspartate de diméthyle [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: 689.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.5±31.5 °C
Index of Refraction: 1.515
Molar Refractivity: 143.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 4
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 198.23
ACD/KOC (pH 5.5): 1036.89
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 758.54
ACD/KOC (pH 7.4): 3967.86
Polar Surface Area: 158 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 475.1±3.0 cm3

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