ChemSpider 2D Image | [1-(2-{[(1R,5R,6R)-5,6-Dihydroxy-3-{[(2R)-1-methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-2-cyclohexen-1-yl]amino}-2-oxoethyl)cyclopentyl]acetic acid | C22H34N2O8

[1-(2-{[(1R,5R,6R)-5,6-Dihydroxy-3-{[(2R)-1-methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-2-cyclohexen-1-yl]amino}-2-oxoethyl)cyclopentyl]acetic acid

  • Molecular FormulaC22H34N2O8
  • Average mass454.514 Da
  • Monoisotopic mass454.231506 Da
  • ChemSpider ID21387502

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[1-(2-{[(1R,5R,6R)-5,6-Dihydroxy-3-{[(2R)-1-methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-2-cyclohexen-1-yl]amino}-2-oxoethyl)cyclopentyl]acetic acid [ACD/IUPAC Name]
[1-(2-{[(1R,5R,6R)-5,6-Dihydroxy-3-{[(2R)-1-methoxy-3-methyl-1-oxo-2-butanyl]carbamoyl}-2-cyclohexen-1-yl]amino}-2-oxoethyl)cyclopentyl]essigsäure [German] [ACD/IUPAC Name]
Acide [1-(2-{[(1R,5R,6R)-5,6-dihydroxy-3-{[(2R)-1-méthoxy-3-méthyl-1-oxo-2-butanyl]carbamoyl}-2-cyclohexén-1-yl]amino}-2-oxoéthyl)cyclopentyl]acétique [French] [ACD/IUPAC Name]
D-Valine, N-[[(3R,4R,5R)-3-[[2-[1-(carboxymethyl)cyclopentyl]acetyl]amino]-4,5-dihydroxy-1-cyclohexen-1-yl]carbonyl]-, methyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.7±6.0 kJ/mol
Flash Point: 411.2±32.9 °C
Index of Refraction: 1.563
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.60
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 349.5±5.0 cm3

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