ChemSpider 2D Image | 5-S-Benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid | C26H33BrN2O6S

5-S-Benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid

  • Molecular FormulaC26H33BrN2O6S
  • Average mass581.519 Da
  • Monoisotopic mass580.124268 Da
  • ChemSpider ID26325301
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5-S-Benzyl-3-({N-[(5-brom-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-didesoxy-5-thio-D-erythro-pentonsäure [German] [ACD/IUPAC Name]
5-S-Benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid [ACD/IUPAC Name]
Acide 5-S-benzyl-3-({N-[2-(5-bromo-2-méthoxyphényl)acétyl]-L-valyl}amino)-2,3-didésoxy-5-thio-D-érythro-pentonique [French] [ACD/IUPAC Name]
D-erythro-Pentonic acid, 3-[[(2S)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-3-methyl-1-oxobutyl]amino]-2,3-dideoxy-5-S-(phenylmethyl)-5-thio- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 845.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.7±3.0 kJ/mol
Flash Point: 464.9±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 143.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 11.64
ACD/KOC (pH 5.5): 71.68
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 150 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 424.2±3.0 cm3

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