ChemSpider 2D Image | 1,4-Dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid, 7-(3-mercapto-2-methyl-1-oxopropyl)-, [S-(R*,R*)]- | C11H17NO5S

1,4-Dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid, 7-(3-mercapto-2-methyl-1-oxopropyl)-, [S-(R*,R*)]-

  • Molecular FormulaC11H17NO5S
  • Average mass275.321 Da
  • Monoisotopic mass275.082733 Da
  • ChemSpider ID23114695

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8S)-7-[(2S)-2-Methyl-3-sulfanylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-carbonsäure [German] [ACD/IUPAC Name]
1,4-Dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid, 7-(3-mercapto-2-methyl-1-oxopropyl)-, [S-(R*,R*)]-
75776-53-3 [RN]
Acide (8S)-7-[(2S)-2-méthyl-3-sulfanylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylique [French] [ACD/IUPAC Name]
(8S)-7-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid [ACD/IUPAC Name]
1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid, 7-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-, (8S)- [ACD/Index Name]
7-(3-Mercapto-2-methyl-propionyl)-1,4-dioxa-7-aza-spiro[4.4]nonane-8-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL279566/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.5±6.0 kJ/mol
Flash Point: 262.4±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 199.5±5.0 cm3

Click to predict properties on the Chemicalize site


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