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ChemSpider 2D Image | (3S)-4-Hydroxy-3-{[(2S)-2-isopropyl-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxobutanoyl]amino}butanoic acid | C21H30N4O5

(3S)-4-Hydroxy-3-{[(2S)-2-isopropyl-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxobutanoyl]amino}butanoic acid

  • Molecular FormulaC21H30N4O5
  • Average mass418.487 Da
  • Monoisotopic mass418.221619 Da
  • ChemSpider ID26325511
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-4-Hydroxy-3-{[(2S)-2-isopropyl-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxobutanoyl]amino}butanoic acid [ACD/IUPAC Name]
(3S)-4-Hydroxy-3-{[(2S)-2-isopropyl-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxobutanoyl]amino}butansäure [German] [ACD/IUPAC Name]
(3s)-4-Hydroxy-3-{[(2s)-4-{[2-(2-Methyl-1h-Benzimidazol-1-Yl)ethyl]amino}-2-(1-Methylethyl)-4-Oxobutanoyl]amino}butanoic Acid
Acide (3S)-4-hydroxy-3-{[(2S)-2-isopropyl-4-{[2-(2-méthyl-1H-benzimidazol-1-yl)éthyl]amino}-4-oxobutanoyl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-hydroxy-3-[[(2S)-4-[[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino]-2-(1-methylethyl)-1,4-dioxobutyl]amino]-, (3S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 801.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.3±3.0 kJ/mol
Flash Point: 438.8±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 322.1±7.0 cm3

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