ChemSpider 2D Image | (2S)-1-[(2S,3S)-3-Carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-2-azetidinecarboxylate | C12H18N2O8

(2S)-1-[(2S,3S)-3-Carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-2-azetidinecarboxylate

  • Molecular FormulaC12H18N2O8
  • Average mass318.281 Da
  • Monoisotopic mass318.107422 Da
  • ChemSpider ID26331209

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-1-[(2S,3S)-3-Carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-2-azetidincarboxylat [German] [ACD/IUPAC Name]
(2S)-1-[(2S,3S)-3-Carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-2-azetidinecarboxylate [ACD/IUPAC Name]
(2S)-1-[(2S,3S)-3-Carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-2-azétidinecarboxylate [French] [ACD/IUPAC Name]
L-Allothreonine, 4-[(2S)-2-carboxy-1-azetidinyl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-, inner salt, ion(2-) [ACD/Index Name]
(2S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]azetidine-2-carboxylate
mugineate
mugineate(2-)
mugineic acid

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

Density:
Boiling Point: 714.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 385.9±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -4.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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