ChemSpider 2D Image | [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE | C32H48N6O4S

[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-β-ALANINYL-PIPERAZINE

  • Molecular FormulaC32H48N6O4S
  • Average mass612.826 Da
  • Monoisotopic mass612.345764 Da
  • ChemSpider ID4451478
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-β-ALANINYL-PIPERAZINE
3-[(2S)-3-[4-(β-Alanyl)-1-piperazinyl]-3-oxo-2-{[(2,4,6-triisopropylphenyl)sulfonyl]amino}propyl]benzenecarboximidamide [ACD/IUPAC Name]
3-[(2S)-3-[4-(β-Alanyl)-1-pipérazinyl]-3-oxo-2-{[(2,4,6-triisopropylphényl)sulfonyl]amino}propyl]benzènecarboximidamide [French] [ACD/IUPAC Name]
3-[(2S)-3-[4-(β-Alanyl)-1-piperazinyl]-3-oxo-2-{[(2,4,6-triisopropylphenyl)sulfonyl]amino}propyl]benzolcarboximidamid [German] [ACD/IUPAC Name]
3-[(2S)-3-[4-(β-alanyl)piperazin-1-yl]-3-oxo-2-({[2,4,6-tri(propan-2-yl)phenyl]sulfonyl}amino)propyl]benzenecarboximidamide
Benzenecarboximidamide, 3-[(2S)-3-[4-(3-amino-1-oxopropyl)-1-piperazinyl]-3-oxo-2-[[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]amino]propyl]- [ACD/Index Name]
[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINE]]-PIPERAZINE-N'-β-ALANINE
3-[(S)-3-[4-(3-amino-propionyl)-piperazin-1-yl]-3-oxo-2-(2,4,6-triisopropyl-benzenesulfonylamino)-propyl]-benzamidine
3-amidinophenylalanine deriv., 13
UKP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 790.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 431.8±35.7 °C
Index of Refraction: 1.612
Molar Refractivity: 169.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 4.10
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 487.4±7.0 cm3

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