ChemSpider 2D Image | (3Z)-4-[(E)-{1-[(2,2-Dihydroxyvinyl)amino]-1,3-dihydroxy-2-propanylidene}amino]-3-(histidylamino)-4-hydroxy-3-butenoic acid | C15H22N6O8

(3Z)-4-[(E)-{1-[(2,2-Dihydroxyvinyl)amino]-1,3-dihydroxy-2-propanylidene}amino]-3-(histidylamino)-4-hydroxy-3-butenoic acid

  • Molecular FormulaC15H22N6O8
  • Average mass414.371 Da
  • Monoisotopic mass414.149902 Da
  • ChemSpider ID95708661

More details:

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

(3Z)-4-[(E)-{1-[(2,2-Dihydroxyvinyl)amino]-1,3-dihydroxy-2-propanyliden}amino]-3-(histidylamino)-4-hydroxy-3-butensäure [German] [ACD/IUPAC Name]
(3Z)-4-[(E)-{1-[(2,2-Dihydroxyvinyl)amino]-1,3-dihydroxy-2-propanylidene}amino]-3-(histidylamino)-4-hydroxy-3-butenoic acid [ACD/IUPAC Name]
3-Butenoic acid, 3-[[2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-[[(1E)-2-[(2,2-dihydroxyethenyl)amino]-2-hydroxy-1-(hydroxymethyl)ethylidene]amino]-4-hydroxy-, (3Z)- [ACD/Index Name]
Acide (3Z)-4-[(E)-{1-[(2,2-dihydroxyvinyl)amino]-1,3-dihydroxy-2-propanylidène}amino]-3-(histidylamino)-4-hydroxy-3-buténoïque [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 909.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.5±3.0 kJ/mol
Flash Point: 503.8±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 14
#H bond donors: 11
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.63
ACD/LogD (pH 5.5): -4.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 247 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 80.1±7.0 dyne/cm
Molar Volume: 244.0±7.0 cm3

Click to predict properties on the Chemicalize site


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