ChemSpider 2D Image | 5-[(2S)-2-{[(4-Aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid | C22H26N2O5

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

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID35035496

  • 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-[[(4-aminobenzoyl)amino]methyl]-4-methylpentyl]- [ACD/Index Name]
5-[(2s)-2-[[(4-Aminophenyl)carbonylamino]methyl]-4-Methyl-Pentyl]-1,3-Benzodioxole-4-Carboxylic Acid
5-[(2S)-2-{[(4-Aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxol-4-carbonsäure [German] [ACD/IUPAC Name]
5-[(2S)-2-{[(4-Aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-[(2S)-2-{[(4-aminobenzoyl)amino]méthyl}-4-méthylpentyl]-1,3-benzodioxole-4-carboxylique [French] [ACD/IUPAC Name]
4VW

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 43.74
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 111 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 316.3±3.0 cm3

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