ChemSpider 2D Image | (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE | C17H22N4O4S

(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE

  • Molecular FormulaC17H22N4O4S
  • Average mass378.446 Da
  • Monoisotopic mass378.136169 Da
  • ChemSpider ID24684245

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2-Amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-(1-pyrrolidinyl)-1-butanon [German] [ACD/IUPAC Name]
(2S,3S)-2-Amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-(1-pyrrolidinyl)-1-butanone [ACD/IUPAC Name]
(2S,3S)-2-Amino-3-{3-[4-(méthylsulfonyl)phényl]-1,2,4-oxadiazol-5-yl}-1-(1-pyrrolidinyl)-1-butanone [French] [ACD/IUPAC Name]
(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
1-Butanone, 2-amino-3-[3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(1-pyrrolidinyl)-, (2S,3S)- [ACD/Index Name]
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL374936/
α-amino acid pyrrolidide 20

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

10589070 [DBID]
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-acylpyrrolidine that is the pyrrolidine amide of (2<stereo>S</stereo>,3<stereo>S</stereo>)-2-amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}butanoic acid. ChEBI CHEBI:39955
      An N-acylpyrrolidine that is the pyrrolidine amide of (2S,3S)-2-amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}butanoic acid. ChEBI CHEBI:39955

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

Density: 1.3±0.1 g/cm3
Boiling Point: 632.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.3±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 48.10
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.83
Polar Surface Area: 128 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 285.9±3.0 cm3

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