ChemSpider 2D Image | (3S)-3-{[(Allyloxy)carbonyl]amino}-4-oxo-5-[(3-phenoxypropanoyl)oxy]pentanoic acid | C18H21NO8

(3S)-3-{[(Allyloxy)carbonyl]amino}-4-oxo-5-[(3-phenoxypropanoyl)oxy]pentanoic acid

  • Molecular FormulaC18H21NO8
  • Average mass379.361 Da
  • Monoisotopic mass379.126709 Da
  • ChemSpider ID23127834

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-{[(Allyloxy)carbonyl]amino}-4-oxo-5-[(3-phenoxypropanoyl)oxy]pentanoic acid [ACD/IUPAC Name]
(3S)-3-{[(Allyloxy)carbonyl]amino}-4-oxo-5-[(3-phenoxypropanoyl)oxy]pentansäure [German] [ACD/IUPAC Name]
(3S)-4-oxo-5-[(3-phenoxypropanoyl)oxy]-3-{[(prop-2-en-1-yloxy)carbonyl]amino}pentanoic acid
Acide (3S)-3-{[(allyloxy)carbonyl]amino}-4-oxo-5-[(3-phénoxypropanoyl)oxy]pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-oxo-5-(1-oxo-3-phenoxypropoxy)-3-[[(2-propen-1-yloxy)carbonyl]amino]-, (3S)- [ACD/Index Name]
3-Allyloxycarbonylamino-4-oxo-5-(3-phenoxy-propionyloxy)-pentanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL434196/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 313.1±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 20.02
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 298.0±3.0 cm3

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