ChemSpider 2D Image | 2-Methyl-2-propanyl (3S)-3-{[(benzyloxy)carbonyl]amino}-6-{N',N''-bis[(benzyloxy)carbonyl]-N-methylcarbamimidamido}hexanoate | C36H44N4O8

2-Methyl-2-propanyl (3S)-3-{[(benzyloxy)carbonyl]amino}-6-{N',N''-bis[(benzyloxy)carbonyl]-N-methylcarbamimidamido}hexanoate

  • Molecular FormulaC36H44N4O8
  • Average mass660.757 Da
  • Monoisotopic mass660.315918 Da
  • ChemSpider ID9268708
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-{[(Benzyloxy)carbonyl]amino}-6-{N',N''-bis[(benzyloxy)carbonyl]-N-méthylcarbamimidamido}hexanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3S)-3-{[(benzyloxy)carbonyl]amino}-6-{N',N''-bis[(benzyloxy)carbonyl]-N-methylcarbamimidamido}hexanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-{[(benzyloxy)carbonyl]amino}-6-{N',N''-bis[(benzyloxy)carbonyl]-N-methylcarbamimidamido}hexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 6-[methyl[(Z)-[[(phenylmethoxy)carbonyl]amino][[(phenylmethoxy)carbonyl]imino]methyl]amino]-3-[[(phenylmethoxy)carbonyl]amino]-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 182.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30823.47
ACD/KOC (pH 5.5): 56544.75
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 12598.85
ACD/KOC (pH 7.4): 23112.21
Polar Surface Area: 145 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 567.1±7.0 cm3

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