ChemSpider 2D Image | (2R)-2-{[(2S)-1-{[(2S)-1-Anilino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-4-phenyl-2-butanyl]amino}octanoic acid | C30H43N3O4

(2R)-2-{[(2S)-1-{[(2S)-1-Anilino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-4-phenyl-2-butanyl]amino}octanoic acid

  • Molecular FormulaC30H43N3O4
  • Average mass509.680 Da
  • Monoisotopic mass509.325348 Da
  • ChemSpider ID23196998

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R)-2-{[(2S)-1-{[(2S)-1-Anilino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-4-phenyl-2-butanyl]amino}octanoic acid [ACD/IUPAC Name]
(2R)-2-{[(2S)-1-{[(2S)-1-Anilino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-4-phenyl-2-butanyl]amino}octansäure [German] [ACD/IUPAC Name]
(2R)-2-{[(2S)-1-{[(2S)-4-methyl-1-oxo-1-(phenylamino)pentan-2-yl]amino}-1-oxo-4-phenylbutan-2-yl]amino}octanoic acid
Acide (2R)-2-{[(2S)-1-{[(2S)-1-anilino-4-méthyl-1-oxo-2-pentanyl]amino}-1-oxo-4-phényl-2-butanyl]amino}octanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 2-[[(1S)-1-[[[(1S)-3-methyl-1-[(phenylamino)carbonyl]butyl]amino]carbonyl]-3-phenylpropyl]amino]-, (2R)- [ACD/Index Name]
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-octanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL321006/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 745.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 404.6±32.9 °C
Index of Refraction: 1.558
Molar Refractivity: 147.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 41.01
ACD/KOC (pH 5.5): 102.44
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 26.47
ACD/KOC (pH 7.4): 66.12
Polar Surface Area: 108 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 458.2±3.0 cm3

Click to predict properties on the Chemicalize site


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