N-(1-Azepanylcarbonyl)-L-Leucyl-D-Tryptophyl-β-Alanine

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Properties Simple | Detailed

Formula C27H39N5O5
IUPAC Name 3-[[(2r)-2-[[(2s)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-indol-1-ium-3-yl-propanoyl]amino]propanoic acid
Molecular Mass 513.629 g·mol−1
Heat of Formation -956.7 ± 16.7 kJ·mol−1
Dipole Moment 4.26 ± 1.08 D
Volume 663.72 Å 3
Surface Area 513.36 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(2r)-2-[[(2s)-2-(azepan-1-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoic acid
  • 3-[[(2r)-2-[[(2s)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoic acid
  • 3-[[(2r)-2-[[(2s)-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propionic acid
  • 3-[[(2r)-2-[[(2s)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoic acid
  • 3-[[(2r)-2-[[(2s)-2-[(1-azepanyl-oxomethyl)amino]-4-methyl-1-oxopentyl]amino]-3-(1h-indol-3-yl)-1-oxopropyl]amino]propanoic acid
  • cp 170687
  • cp-170687
CAS Number(s)
  • 141594-69-6
InChIKey QAMIWBVQNOICHO-XZOQPEGZSA-N
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