ChemSpider 2D Image | N-{(2R)-4-(Methylsulfinyl)-2-[(N-methyl-L-tyrosyl)amino]butanoyl}-L-phenylalanyl-N-methyl-beta-alanine | C28H38N4O7S

N-{(2R)-4-(Methylsulfinyl)-2-[(N-methyl-L-tyrosyl)amino]butanoyl}-L-phenylalanyl-N-methyl-β-alanine

  • Molecular FormulaC28H38N4O7S
  • Average mass574.689 Da
  • Monoisotopic mass574.246094 Da
  • ChemSpider ID7983989

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

N-{(2R)-4-(Methylsulfinyl)-2-[(N-methyl-L-tyrosyl)amino]butanoyl}-L-phenylalanyl-N-methyl-β-alanin [German] [ACD/IUPAC Name]
N-{(2R)-4-(Methylsulfinyl)-2-[(N-methyl-L-tyrosyl)amino]butanoyl}-L-phenylalanyl-N-methyl-β-alanine [ACD/IUPAC Name]
N-{(2R)-4-(Méthylsulfinyl)-2-[(N-méthyl-L-tyrosyl)amino]butanoyl}-L-phénylalanyl-N-méthyl-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)-1-oxopropyl]amino]-4-(methylsulfinyl)-1-oxobutyl]-L-phenylalanyl-N-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 966.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.4±3.0 kJ/mol
Flash Point: 538.0±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 151.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 442.8±3.0 cm3

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