ChemSpider 2D Image | (3S)-3-{Isobutyl[(4-methylphenyl)sulfonyl]amino}-7-({N-[(4-methylphenyl)sulfonyl]-L-tryptophyl}amino)heptanoic acid | C36H46N4O7S2

(3S)-3-{Isobutyl[(4-methylphenyl)sulfonyl]amino}-7-({N-[(4-methylphenyl)sulfonyl]-L-tryptophyl}amino)heptanoic acid

  • Molecular FormulaC36H46N4O7S2
  • Average mass710.903 Da
  • Monoisotopic mass710.280762 Da
  • ChemSpider ID8298438

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-{Isobutyl[(4-methylphenyl)sulfonyl]amino}-7-({N-[(4-methylphenyl)sulfonyl]-L-tryptophyl}amino)heptanoic acid [ACD/IUPAC Name]
(3S)-3-{Isobutyl[(4-methylphenyl)sulfonyl]amino}-7-({N-[(4-methylphenyl)sulfonyl]-L-tryptophyl}amino)heptansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-{isobutyl[(4-méthylphényl)sulfonyl]amino}-7-({N-[(4-méthylphényl)sulfonyl]-L-tryptophyl}amino)heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 7-[[(2S)-3-(1H-indol-3-yl)-2-[[(4-methylphenyl)sulfonyl]amino]-1-oxopropyl]amino]-3-[[(4-methylphenyl)sulfonyl](2-methylpropyl)amino]-, (3S)- [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: 1.609
Molar Refractivity: 192.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 282.92
ACD/KOC (pH 5.5): 843.08
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 13.96
Polar Surface Area: 183 Å2
Polarizability: 76.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 555.4±3.0 cm3

Click to predict properties on the Chemicalize site


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