ChemSpider 2D Image | (2R)-3-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-D-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid | C22H31N3O5S

(2R)-3-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-D-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid

  • Molecular FormulaC22H31N3O5S
  • Average mass449.564 Da
  • Monoisotopic mass449.198456 Da
  • ChemSpider ID114553730
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R)-3-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-D-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazol-2-carbonsäure [German] [ACD/IUPAC Name]
(2R)-3-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-D-alanyl}-5-(2-methyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylic acid [ACD/IUPAC Name]
1,3,4-Thiadiazole-2-carboxylic acid, 5-(1,1-dimethylethyl)-3-[(2R)-2-[[(1R)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-2,3-dihydro-, (2R)- [ACD/Index Name]
Acide (2R)-3-{N-[(2R)-1-éthoxy-1-oxo-4-phényl-2-butanyl]-D-alanyl}-5-(2-méthyl-2-propanyl)-2,3-dihydro-1,3,4-thiadiazole-2-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 597.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 315.2±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 360.8±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement