ChemSpider 2D Image | 5-[(2S)-2-{[(1H-Imidazol-4-ylacetyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid | C20H25N3O5

5-[(2S)-2-{[(1H-Imidazol-4-ylacetyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

  • Molecular FormulaC20H25N3O5
  • Average mass387.430 Da
  • Monoisotopic mass387.179413 Da
  • ChemSpider ID35034246

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Benzodioxole-4-carboxylic acid, 5-[(2S)-2-[[[2-(1H-imidazol-4-yl)acetyl]amino]methyl]-4-methylpentyl]- [ACD/Index Name]
5-[(2s)-2-[[2-(1h-Imidazol-4-Yl)ethanoylamino]methyl]-4-Methyl-Pentyl]-1,3-Benzodioxole-4-Carboxylic Acid
5-[(2S)-2-{[(1H-Imidazol-4-ylacetyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-[(2S)-2-{[(1H-Imidazol-4-ylacetyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-[(2S)-2-({[2-(1H-imidazol-4-yl)acétyl]amino}méthyl)-4-méthylpentyl]-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
Q31

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

Density: 1.3±0.1 g/cm3
Boiling Point: 691.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 372.0±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 300.4±3.0 cm3

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