ChemSpider 2D Image | (3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-Amino-4-methylpentanoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropanoic acid (non-preferred name) | C21H33N3O8

(3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-Amino-4-methylpentanoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropanoic acid (non-preferred name)

  • Molecular FormulaC21H33N3O8
  • Average mass455.502 Da
  • Monoisotopic mass455.226776 Da
  • ChemSpider ID78438546

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-Amino-4-methylpentanoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropanoic acid (non-preferred name) [ACD/IUPAC Name]
(3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-Amino-4-methylpentanoyl]amino}-2,3,4,6-tetrahydroxyhexanoyl]amino}-3-phenylpropansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-amino-4-méthylpentanoyl]amino}-2,3,4,6-tétrahydroxyhexanoyl]amino}-3-phénylpropanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Pyloricidin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 886.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.9±3.0 kJ/mol
Flash Point: 489.8±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 340.0±3.0 cm3

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