ChemSpider 2D Image | (3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2,4-Diamino-4-oxobutanoyl]amino}-4-pentenoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropanoic acid | C24H35N5O10

(3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2,4-Diamino-4-oxobutanoyl]amino}-4-pentenoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropanoic acid

  • Molecular FormulaC24H35N5O10
  • Average mass553.562 Da
  • Monoisotopic mass553.238403 Da
  • ChemSpider ID9235861

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2,4-Diamino-4-oxobutanoyl]amino}-4-pentenoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropanoic acid [ACD/IUPAC Name]
(3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2,4-Diamino-4-oxobutanoyl]amino}-4-pentenoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-{[(2S,3R,4R,5S)-5-{[(2S)-2-{[(2S)-2,4-diamino-4-oxobutanoyl]amino}-4-pentenoyl]amino}-2,3,4,6-tétrahydroxyhexanoyl]amino}-3-phénylpropanoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1133.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 175.0±3.0 kJ/mol
Flash Point: 639.3±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 15
#H bond donors: 12
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -4.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 275 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 391.4±3.0 cm3

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