ChemSpider 2D Image | (2S)-1-[(3S)-3-Carboxy-3-{[(3S)-3-carboxy-3-hydroxy(1,1,2,2-~2~H_4_)propyl]amino}(1,1,2,2-~2~H_4_)propyl]-2-(3,3,4,4-~2~H_4_)azetidinecarboxylic acid | C12H8D12N2O7

(2S)-1-[(3S)-3-Carboxy-3-{[(3S)-3-carboxy-3-hydroxy(1,1,2,2-2H4)propyl]amino}(1,1,2,2-2H4)propyl]-2-(3,3,4,4-2H4)azetidinecarboxylic acid

  • Molecular FormulaC12H8D12N2O7
  • Average mass316.370 Da
  • Monoisotopic mass316.202362 Da
  • ChemSpider ID8511374

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S)-1-[(3S)-3-Carboxy-3-{[(3S)-3-carboxy-3-hydroxy(1,1,2,2-2H4)propyl]amino}(1,1,2,2-2H4)propyl]-2-(3,3,4,4-2H4)azetidincarbonsäure [German] [ACD/IUPAC Name]
(2S)-1-[(3S)-3-Carboxy-3-{[(3S)-3-carboxy-3-hydroxy(1,1,2,2-2H4)propyl]amino}(1,1,2,2-2H4)propyl]-2-(3,3,4,4-2H4)azetidinecarboxylic acid [ACD/IUPAC Name]
Acide (2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxy(1,1,2,2-2H4)propyl]amino}(1,1,2,2-2H4)propyl]-2-(3,3,4,4-2H4)azétidinecarboxylique [French] [ACD/IUPAC Name]
Azetidine-2,2,3,3-d4-1-butanoic-β,β,γ,γ-d4 acid, 4-carboxy-α-[[(3S)-3-carboxy-3-hydroxypropyl-1,1,2,2-d4]amino]-, (αS,4S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 653.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±6.0 kJ/mol
Flash Point: 348.8±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -5.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 207.2±3.0 cm3

Click to predict properties on the Chemicalize site


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