ChemSpider 2D Image | (3S)-3-{[(Benzyloxy)carbonyl]amino}-5-(N-methyl-N',N''-bis{[(2-methyl-2-propanyl)oxy]carbonyl}carbamimidamido)pentanoic acid | C25H38N4O8

(3S)-3-{[(Benzyloxy)carbonyl]amino}-5-(N-methyl-N',N''-bis{[(2-methyl-2-propanyl)oxy]carbonyl}carbamimidamido)pentanoic acid

  • Molecular FormulaC25H38N4O8
  • Average mass522.591 Da
  • Monoisotopic mass522.268982 Da
  • ChemSpider ID9766491

  • 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}-5-(N-methyl-N',N''-bis{[(2-methyl-2-propanyl)oxy]carbonyl}carbamimidamido)pentanoic acid [ACD/IUPAC Name]
(3S)-3-{[(Benzyloxy)carbonyl]amino}-5-(N-methyl-N',N''-bis{[(2-methyl-2-propanyl)oxy]carbonyl}carbamimidamido)pentansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-{[(benzyloxy)carbonyl]amino}-5-(N-méthyl-N',N''-bis{[(2-méthyl-2-propanyl)oxy]carbonyl}carbamimidamido)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[(E)-[[(1,1-dimethylethoxy)carbonyl]amino][[(1,1-dimethylethoxy)carbonyl]imino]methyl]methylamino]-3-[[(phenylmethoxy)carbonyl]amino]-, (3S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.531
Molar Refractivity: 136.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 9.83
ACD/KOC (pH 5.5): 75.99
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 441.4±7.0 cm3

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