ChemSpider 2D Image | N-[(2R)-2-{[(E)-N-(1-Aminoethylidene)-L-tyrosyl]amino}-4-(methylsulfinyl)butanoyl]-L-phenylalanyl-N-methyl-beta-alanine | C29H39N5O7S

N-[(2R)-2-{[(E)-N-(1-Aminoethylidene)-L-tyrosyl]amino}-4-(methylsulfinyl)butanoyl]-L-phenylalanyl-N-methyl-β-alanine

  • Molecular FormulaC29H39N5O7S
  • Average mass601.714 Da
  • Monoisotopic mass601.257019 Da
  • ChemSpider ID8114276

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

N-[(2R)-2-{[(E)-N-(1-Aminoethyliden)-L-tyrosyl]amino}-4-(methylsulfinyl)butanoyl]-L-phenylalanyl-N-methyl-β-alanin [German] [ACD/IUPAC Name]
N-[(2R)-2-{[(E)-N-(1-Aminoethylidene)-L-tyrosyl]amino}-4-(methylsulfinyl)butanoyl]-L-phenylalanyl-N-methyl-β-alanine [ACD/IUPAC Name]
N-[(2R)-2-{[(E)-N-(1-Aminoéthylidène)-L-tyrosyl]amino}-4-(méthylsulfinyl)butanoyl]-L-phénylalanyl-N-méthyl-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[(2R)-2-[[(2S)-2-[[(1E)-1-aminoethylidene]amino]-3-(4-hydroxyphenyl)-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 159.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 453.4±7.0 cm3

Click to predict properties on the Chemicalize site


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