2-[{4-[(2S)-2-{[(Allyloxy)Carbonyl]Amino}-3-({4-[3-Hydroxy-2-(Methoxycarbonyl)Phenoxy]Butyl}Amino)-3-Oxopropyl]Phenyl}(Carboxycarbonyl)Amino]Benzoic Acid

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Properties Simple | Detailed

Formula C34H35N3O12
IUPAC Name 2-[4-[(2s)-2-(allyloxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-n-oxalo-anilino]benzoic acid
Molecular Mass 677.655 g·mol−1
Heat of Formation -1776.2 ± 16.7 kJ·mol−1
Dipole Moment 3.91 ± 1.08 D
Volume 835.87 Å 3
Surface Area 617.12 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[4-[(2s)-2-(allyloxycarbonylamino)-3-[4-(2-carbomethoxy-3-hydroxy-phenoxy)butylamino]-3-keto-propyl]phenyl]-oxalo-amino]benzoic acid
  • 2-[[4-[(2s)-2-(allyloxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenyl]-oxalo-amino]benzoic acid
  • 2-[[4-[(2s)-2-[(allyloxy-oxomethyl)amino]-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]phenyl]-oxaloamino]benzoic acid
  • 2-[[4-[(2s)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]phenyl]-oxaloamino]benzoic acid
  • 2-[carboxycarbonyl-[4-[(2s)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-2-(prop-2-enoxycarbonylamino)propyl]phenyl]amino]benzoic acid
InChIKey JTJBRKLISQICDU-DEOSSOPVSA-N
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