N-{(2R)-4-(Methylamino)-4-Oxo-2-[4-(Phosphonooxy)Benzyl]Butanoyl}-L-Valyl-L-Aspartamide

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Properties Simple | Detailed

Formula C21H32N5O9P
IUPAC Name [4-[(2r)-2-[[(1s)-1-[[(1s)-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate
Molecular Mass 529.481 g·mol−1
Heat of Formation -2016.3 ± 16.7 kJ·mol−1
Dipole Moment 6.10 ± 1.08 D
Volume 615.75 Å 3
Surface Area 498.73 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • [4-[(2r)-2-[[(1s)-1-[[(1s)-3-amino-1-carbamoyl-3-keto-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-keto-4-methylamino-butyl]phenyl] dihydrogen phosphate
  • [4-[(2r)-2-[[(1s)-1-[[(1s)-3-amino-1-carbamoyl-3-oxo-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-methylamino-4-oxo-butyl]phenyl] dihydrogen phosphate
  • [4-[(2r)-2-[[(2s)-1-[[(2s)-1,4-diamino-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoyl]-4-methylamino-4-oxo-butyl]phenyl] dihydrogen phosphate
  • [4-[(2r)-2-[[(2s)-1-[[(2s)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methylamino-4-oxobutyl]phenyl] dihydrogen phosphate
  • [4-[(2r)-2-[[[(1s)-1-[[[(1s)-3-amino-1-carbamoyl-3-oxopropyl]amino]-oxomethyl]-2-methylpropyl]amino]-oxomethyl]-4-methylamino-4-oxobutyl]phenyl] dihydrogen phosphate
InChIKey CCEFGGFBPGVHRR-XUWXXGDYSA-N
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