N-(3-Methylbutanoyl)-L-Valyl-N~1~-[(1R)-1-(Hydroxy{[(2S)-1-Methoxy-1-Oxo-3-Phenyl-2-Propanyl]Oxy}Phosphoryl)-3-Methylbutyl]-L-Aspartamide

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Properties Simple | Detailed

Formula C29H47N4O9P
IUPAC Name [(1r)-1-[[(2s)-4-amino-2-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butyl]-[(1s)-1-benzyl-2-methoxy-2-oxo-ethoxy]phosphinic acid
Molecular Mass 626.679 g·mol−1
Heat of Formation -2107.5 ± 16.7 kJ·mol−1
Dipole Moment 8.35 ± 1.08 D
Volume 778.32 Å 3
Surface Area 592.01 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(1r)-1-(n-(3-methylbutanoyl)-l-valyl-l-asparaginyl)-amino)-3-methylbutyl]hydroxyphosphinyloxy]-3-phenylpropanoic acid methylester
  • [(1r)-1-[[(2s)-4-amino-2-[[(2s)-2-(isovalerylamino)-3-methyl-butanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-butyl]-[(1s)-1-(benzyl)-2-keto-2-methoxy-ethoxy]phosphinic acid
  • [(1r)-1-[[(2s)-4-amino-2-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butyl]-[(1s)-2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinic acid
  • [(1r)-1-[[(2s)-4-amino-2-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-butyl]-[(2s)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]oxy-phosphinic acid
  • [(1r)-1-[[(2s)-4-amino-2-[[(2s)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutyl]-[(2s)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxyphosphinic acid
  • [(1r)-1-[[(2s)-4-amino-2-[[(2s)-3-methyl-2-[(3-methyl-1-oxobutyl)amino]-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-methylbutyl]-[(1s)-2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinic acid
  • pp8
InChIKey SGKZZKPYLILTJX-RLBRRGQKSA-N
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