ChemSpider 2D Image | (2S)-1-[(3S)-3-{[(3S)-3-Ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]-2-azetidiniumcarboxylate | C12H20N3O6

(2S)-1-[(3S)-3-{[(3S)-3-Ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]-2-azetidiniumcarboxylate

  • Molecular FormulaC12H20N3O6
  • Average mass302.304 Da
  • Monoisotopic mass302.135773 Da
  • ChemSpider ID26332920

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-1-[(3S)-3-{[(3S)-3-Ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]-2-azetidiniumcarboxylat [German] [ACD/IUPAC Name]
(2S)-1-[(3S)-3-{[(3S)-3-Ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]-2-azetidiniumcarboxylate [ACD/IUPAC Name]
(2S)-1-[(3S)-3-{[(3S)-3-Ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]-2-azétidiniumcarboxylate [French] [ACD/IUPAC Name]
1-Azetidinebutanoic acid, α-[[(3S)-3-amino-3-carboxypropyl]amino]-2-carboxy-, bis(inner salt), ion(1-), (αS,2S)- [ACD/Index Name]
(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidine-2-carboxylate
(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidine-2-carboxylate; (2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-car
(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidine-2-carboxylate; (2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate
(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate
(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate
(S,S,S)-nicotianamine monoanion
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  • Miscellaneous

    • Chemical Class:

      The tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and z; witterion formation of the other two. One of two major microspecies at physiological pH. ChEBI CHEBI:62921
      The tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two ma jor microspecies at physiological pH. ChEBI CHEBI:62921

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

Density:
Boiling Point: 633.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.2±6.0 kJ/mol
Flash Point: 336.8±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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