ChemSpider 2D Image | N-{2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}-L-alloisoleucine | C22H27NO6

N-{2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}-L-alloisoleucine

  • Molecular FormulaC22H27NO6
  • Average mass401.453 Da
  • Monoisotopic mass401.183838 Da
  • ChemSpider ID24758002

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

L-Alloisoleucine, N-[1-oxo-2-[(1,2,3,4-tetrahydro-7-methyl-4-oxobenzo[b]cyclopenta[d]pyran-9-yl)oxy]propyl]- [ACD/Index Name]
N-{2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}-L-alloisoleucin [German] [ACD/IUPAC Name]
N-{2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}-L-alloisoleucine [ACD/IUPAC Name]
N-{2-[(7-Méthyl-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-9-yl)oxy]propanoyl}-L-alloisoleucine [French] [ACD/IUPAC Name]
(2S,3R)-3-methyl-2-({2-[(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}amino)pentanoic acid
(2S,3R)-3-methyl-2-(2-((7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy)propanamido)pentanoic acid
(2S,3R)-3-methyl-2-[2-(7-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-9-yloxy))propanoylamino]pentanoic acid
N-{2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}-L-isoleucine [ACD/IUPAC 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: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.74
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 315.4±5.0 cm3

Click to predict properties on the Chemicalize site


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