ChemSpider 2D Image | 2-Methyl-2-propanyl 2-{[(3S,4S)-4-{[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-6-methyl-3-sulfanylheptanoyl]amino}-4-methylpentanoate | C30H49N3O6S

2-Methyl-2-propanyl 2-{[(3S,4S)-4-{[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-6-methyl-3-sulfanylheptanoyl]amino}-4-methylpentanoate

  • Molecular FormulaC30H49N3O6S
  • Average mass579.792 Da
  • Monoisotopic mass579.334229 Da
  • ChemSpider ID8229525

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-{[(3S,4S)-4-{[(2S)-3-(4-Méthoxyphényl)-1-(méthylamino)-1-oxo-2-propanyl]carbamoyl}-6-méthyl-3-sulfanylheptanoyl]amino}-4-méthylpentanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-{[(3S,4S)-4-{[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-6-methyl-3-sulfanylheptanoyl]amino}-4-methylpentanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-{[(3S,4S)-4-{[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxo-2-propanyl]carbamoyl}-6-methyl-3-sulfanylheptanoyl]amino}-4-methylpentanoat [German] [ACD/IUPAC Name]
tert-butyl 2-{[(3S,4S)-4-{[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl}-6-methyl-3-sulfanylheptanoyl]amino}-4-methylpentanoate (non-preferred name)
2-{3-Mercapto-4-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-6-methyl-heptanoylamino}-4-methyl-pentanoic acid tert-butyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 775.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 423.1±32.9 °C
Index of Refraction: 1.515
Molar Refractivity: 160.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2669.61
ACD/KOC (pH 5.5): 9867.89
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2631.83
ACD/KOC (pH 7.4): 9728.23
Polar Surface Area: 162 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 530.5±3.0 cm3

Click to predict properties on the Chemicalize site


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