ChemSpider 2D Image | (2S,3S)-2-{[(2S,3R,4S)-2,5-Diamino-3,4-dihydroxypentanoyl]amino}-3-hydroxy-3-[(3R,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]propanoic acid (non-preferred name) | C13H22N4O8

(2S,3S)-2-{[(2S,3R,4S)-2,5-Diamino-3,4-dihydroxypentanoyl]amino}-3-hydroxy-3-[(3R,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]propanoic acid (non-preferred name)

  • Molecular FormulaC13H22N4O8
  • Average mass362.336 Da
  • Monoisotopic mass362.143768 Da
  • ChemSpider ID59701499

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3S)-2-{[(2S,3R,4S)-2,5-Diamino-3,4-dihydroxypentanoyl]amino}-3-hydroxy-3-[(3R,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S,3S)-2-{[(2S,3R,4S)-2,5-Diamino-3,4-dihydroxypentanoyl]amino}-3-hydroxy-3-[(3R,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]propansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S,3S)-2-{[(2S,3R,4S)-2,5-diamino-3,4-dihydroxypentanoyl]amino}-3-hydroxy-3-[(3R,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]propanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Clavamycin C

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

Density: 1.7±0.1 g/cm3
Boiling Point: 896.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.0±6.0 kJ/mol
Flash Point: 496.1±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -2.97
ACD/LogD (pH 5.5): -6.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 103.2±5.0 dyne/cm
Molar Volume: 218.2±5.0 cm3

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