{4-[(2S)-3-({4-[3-Hydroxy-2-(Methoxycarbonyl)Phenoxy]Butyl}Amino)-2-({[(2-Methyl-2-Propanyl)Oxy]Carbonyl}Amino)-3-Oxopropyl]Phenoxy}Malonic Acid

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Properties Simple | Detailed

Formula C29H36N2O12
IUPAC Name 2-[4-[(2s)-2-(tert-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenoxy]propanedioic acid
Molecular Mass 604.602 g·mol−1
Heat of Formation -2112.9 ± 16.7 kJ·mol−1
Dipole Moment 5.09 ± 1.08 D
Volume 702.07 Å 3
Surface Area 598.14 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy 2.52 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4-{2-tert-butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid
  • 2-[4-[(2s)-2-(tert-butoxycarbonylamino)-3-[4-(2-carbomethoxy-3-hydroxy-phenoxy)butylamino]-3-keto-propyl]phenoxy]malonic acid
  • 2-[4-[(2s)-2-(tert-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenoxy]propanedioic acid
  • 2-[4-[(2s)-2-[(tert-butoxy-oxomethyl)amino]-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]phenoxy]propanedioic acid
  • 2-[4-[(2s)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenoxy]propanedioic acid
  • 2-[4-[(2s)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]propanedioic acid
InChIKey GFLFMVSYYFLPFQ-IBGZPJMESA-N
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