ChemSpider 2D Image | (3S)-3-{[(Benzyloxy)carbonyl]amino}-5-[(2,6-dichlorobenzoyl)oxy]-2-methyl-4-oxopentanoic acid | C21H19Cl2NO7

(3S)-3-{[(Benzyloxy)carbonyl]amino}-5-[(2,6-dichlorobenzoyl)oxy]-2-methyl-4-oxopentanoic acid

  • Molecular FormulaC21H19Cl2NO7
  • Average mass468.284 Da
  • Monoisotopic mass467.053864 Da
  • ChemSpider ID23193283

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-{[(Benzyloxy)carbonyl]amino}-5-[(2,6-dichlorbenzoyl)oxy]-2-methyl-4-oxopentansäure [German] [ACD/IUPAC Name]
(3S)-3-{[(Benzyloxy)carbonyl]amino}-5-[(2,6-dichlorobenzoyl)oxy]-2-methyl-4-oxopentanoic acid [ACD/IUPAC Name]
Acide (3S)-3-{[(benzyloxy)carbonyl]amino}-5-[(2,6-dichlorobenzoyl)oxy]-2-méthyl-4-oxopentanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-dichloro-, (3S)-4-carboxy-2-oxo-3-[[(phenylmethoxy)carbonyl]amino]pentyl ester [ACD/Index Name]
2,6-Dichloro-benzoic acid (3S,4R)-3-benzyloxycarbonylamino-4-carboxy-2-oxo-pentyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.1±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 48.35
ACD/KOC (pH 5.5): 198.51
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.89
Polar Surface Area: 119 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 332.3±3.0 cm3

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