ChemSpider 2D Image | 4-({N-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl}amino)butanoic acid | C30H39N3O8S

4-({N-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl}amino)butanoic acid

  • Molecular FormulaC30H39N3O8S
  • Average mass601.711 Da
  • Monoisotopic mass601.245789 Da
  • ChemSpider ID35146453

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-({N-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl}amino)butanoic acid [ACD/IUPAC Name]
4-({N-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-L-methionyl}amino)butansäure [German] [ACD/IUPAC Name]
Acide 4-({N-[(7S)-7-acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-L-méthionyl}amino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(2S)-2-[[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]amino]-4-(methylthio)-1-oxobutyl]amino]- [ACD/Index Name]
4-((S)-2-(((S)-7-acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl)amino)-4-(methylthio)butanamido)butanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 983.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.2±3.0 kJ/mol
Flash Point: 548.7±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 159.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.85
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 460.8±5.0 cm3

Click to predict properties on the Chemicalize site


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