ChemSpider 2D Image | Methyl N-(butoxycarbonyl)-3-({[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-D-alaninate | C21H29N5O6

Methyl N-(butoxycarbonyl)-3-({[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-D-alaninate

  • Molecular FormulaC21H29N5O6
  • Average mass447.485 Da
  • Monoisotopic mass447.211792 Da
  • ChemSpider ID73979132

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

D-Alanine, 3-[[2-[(5R)-3-[4-(aminoiminomethyl)phenyl]-4,5-dihydro-5-isoxazolyl]acetyl]amino]-N-(butoxycarbonyl)-, methyl ester [ACD/Index Name]
Methyl N-(butoxycarbonyl)-3-({[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-D-alaninate [ACD/IUPAC Name]
Methyl-N-(butoxycarbonyl)-3-({[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-D-alaninat [German] [ACD/IUPAC Name]
N-(Butoxycarbonyl)-3-({2-[(5R)-3-(4-carbamimidoylphényl)-4,5-dihydro-1,2-oxazol-5-yl]acétyl}amino)-D-alaninate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 165 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 330.6±7.0 cm3

Click to predict properties on the Chemicalize site


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