ChemSpider 2D Image | (2S)-2-Amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl](4,5,6,7-~2~H_4_)-1H-indol-3-yl}propanoic acid (non-preferred name) | C17H18D4N2O7

(2S)-2-Amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl](4,5,6,7-2H4)-1H-indol-3-yl}propanoic acid (non-preferred name)

  • Molecular FormulaC17H18D4N2O7
  • Average mass370.390 Da
  • Monoisotopic mass370.167816 Da
  • ChemSpider ID115009766

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S)-2-Amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl](4,5,6,7-2H4)-1H-indol-3-yl}propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-Amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl](4,5,6,7-2H4)-1H-indol-3-yl}propansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2S)-2-amino-3-{2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl](4,5,6,7-2H4)-1H-indol-3-yl}propanoïque (non-preferred name) [French] [ACD/IUPAC Name]
D-Mannitol, 1-C-[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-2-yl-4,5,6,7-d4]-1,5-anhydro-, (1R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 714.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.8±32.9 °C
Index of Refraction: 1.721
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 87.0±3.0 dyne/cm
Molar Volume: 231.7±3.0 cm3

Click to predict properties on the Chemicalize site


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