5-[(4-{[(2S)-1-Carboxy-3-Oxo-2-Butanyl]Carbamoyl}Benzyl)Sulfamoyl]-2-Hydroxybenzoic Acid

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Properties Simple | Detailed

Formula C20H20N2O9S
IUPAC Name 5-[[4-[[(1s)-1-(carboxymethyl)-2-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid
Molecular Mass 464.446 g·mol−1
Heat of Formation -1468.5 ± 16.7 kJ·mol−1
Dipole Moment 2.06 ± 1.08 D
Volume 502.01 Å 3
Surface Area 443.15 Å 2
HOMO Energy -9.91 ± 0.55 eV
LUMO Energy 1.65 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxy-5-[[4-[[(3s)-1-hydroxy-1,4-dioxo-pentan-3-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
  • 2-hydroxy-5-[[4-[[(3s)-1-hydroxy-1,4-dioxopentan-3-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
  • 5-[4-(1-carboxymethyl-2-oxo-propylcarbamoyl)-benzylsulfamoyl]-2-hydroxy-benzoic acid
  • 5-[[4-[[(1s)-1-acetyl-3-hydroxy-3-keto-propyl]carbamoyl]benzyl]sulfamoyl]-2-hydroxy-benzoic acid
  • 5-[[4-[[(1s)-1-acetyl-3-hydroxy-3-oxo-propyl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxy-benzoic acid
  • 5-[[4-[[[(1s)-1-acetyl-3-hydroxy-3-oxopropyl]amino]-oxomethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
InChIKey LBAHOXPDTNUYCX-INIZCTEOSA-N
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