ChemSpider 2D Image | (2S)-2-({[(1S)-1-Carboxy-2-(2-oxiranyl)ethyl]carbamoyl}amino)-6-[(4-iodobenzoyl)amino]hexanoic acid | C19H24IN3O7

(2S)-2-({[(1S)-1-Carboxy-2-(2-oxiranyl)ethyl]carbamoyl}amino)-6-[(4-iodobenzoyl)amino]hexanoic acid

  • Molecular FormulaC19H24IN3O7
  • Average mass533.314 Da
  • Monoisotopic mass533.065857 Da
  • ChemSpider ID24653795

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S)-2-({[(1S)-1-Carboxy-2-(2-oxiranyl)ethyl]carbamoyl}amino)-6-[(4-iodbenzoyl)amino]hexansäure [German] [ACD/IUPAC Name]
(2S)-2-({[(1S)-1-Carboxy-2-(2-oxiranyl)ethyl]carbamoyl}amino)-6-[(4-iodobenzoyl)amino]hexanoic acid [ACD/IUPAC Name]
Acide (2S)-2-({[(1S)-1-carboxy-2-(2-oxiranyl)éthyl]carbamoyl}amino)-6-[(4-iodobenzoyl)amino]hexanoïque [French] [ACD/IUPAC Name]
L-glycero-Pentonic acid, 4,5-anhydro-2-[[[[(1S)-1-carboxy-5-[(4-iodobenzoyl)amino]pentyl]amino]carbonyl]amino]-2,3-dideoxy-, (4ξ)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 813.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.0±3.0 kJ/mol
Flash Point: 445.8±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -2.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 325.5±3.0 cm3

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