ChemSpider 2D Image | 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID | C27H31N5O5

3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID

  • Molecular FormulaC27H31N5O5
  • Average mass505.565 Da
  • Monoisotopic mass505.232513 Da
  • ChemSpider ID4449881
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S)-3-{[(2R)-2-Ethyl-6-{[4-(2-quinoxalinylamino)benzoyl]amino}hexanoyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
(3S)-3-{[(2R)-6-{[4-(2-Chinoxalinylamino)benzoyl]amino}-2-ethylhexanoyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
Acide (3S)-3-{[(2R)-2-éthyl-6-{[4-(2-quinoxalinylamino)benzoyl]amino}hexanoyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3-[[(2R)-2-ethyl-1-oxo-6-[[4-(2-quinoxalinylamino)benzoyl]amino]hexyl]amino]-4-oxo-, (3S)- [ACD/Index Name]
4QB

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

Density: 1.3±0.1 g/cm3
Boiling Point: 799.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 437.4±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 139.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 36.43
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 396.6±3.0 cm3

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