L-Alanyl-N~5~-({(2R,3S)-3-[(2S)-2-Butanyl]-4-Oxo-2-Oxetanyl}Carbonyl)-L-Ornithine

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Properties Simple | Detailed

Formula C16H27N3O6
IUPAC Name (2s)-2-[[(2s)-2-aminopropanoyl]amino]-5-[[(2r,3s)-3-[(1s)-1-methylpropyl]-4-oxo-oxetane-2-carbonyl]amino]pentanoic acid
Molecular Mass 357.402 g·mol−1
Heat of Formation -1114.9 ± 16.7 kJ·mol−1
Dipole Moment 5.21 ± 1.08 D
Volume 458.21 Å 3
Surface Area 349.43 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy 0.43 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-(alanylamino)-5-[[(2r,3s)-4-keto-3-sec-butyl-oxetane-2-carbonyl]amino]valeric acid
  • (2s)-2-[[(2s)-2-amino-1-oxopropyl]amino]-5-[[oxo-[(2r,3s)-4-oxo-3-sec-butyl-2-oxetanyl]methyl]amino]pentanoic acid
  • (2s)-2-[[(2s)-2-aminopropanoyl]amino]-5-[[(2r,3s)-3-[(2s)-butan-2-yl]-4-oxo-oxetan-2-yl]carbonylamino]pentanoic acid
  • (2s)-2-[[(2s)-2-aminopropanoyl]amino]-5-[[(2r,3s)-3-[(2s)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]pentanoic acid
  • (2s)-2-[[(2s)-2-aminopropanoyl]amino]-5-[[(2r,3s)-4-oxo-3-sec-butyl-oxetane-2-carbonyl]amino]pentanoic acid
InChIKey ZFCGPWGFGUDLHO-UHFZAUJKSA-N
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