[(6S)-2,2-Dimethyl-7-Oxo-6-{[(2S)-3-Phenyl-2-Sulfanylpropanoyl]Amino}-1-Azepanyl]Acetic Acid

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Properties Simple | Detailed

Formula C19H26N2O4S
IUPAC Name 2-[(6s)-2,2-dimethyl-7-oxo-6-[[(2s)-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]acetic acid
Molecular Mass 378.486 g·mol−1
Heat of Formation -749.0 ± 16.7 kJ·mol−1
Dipole Moment 3.92 ± 1.08 D
Volume 463.62 Å 3
Surface Area 349.15 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.44 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(6s)-2,2-dimethyl-7-oxo-6-[[(2s)-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]acetic acid
  • 2-[(6s)-2,2-dimethyl-7-oxo-6-[[(2s)-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]ethanoic acid
  • 2-[(6s)-2,2-dimethyl-7-oxo-6-[[(2s)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
  • 2-[(6s)-6-[[(2s)-2-mercapto-1-oxo-3-phenylpropyl]amino]-2,2-dimethyl-7-oxo-1-azepanyl]acetic acid
  • 2-[(6s)-7-keto-6-[[(2s)-2-mercapto-3-phenyl-propanoyl]amino]-2,2-dimethyl-azepan-1-yl]acetic acid
InChIKey YRSVDSQRGBYVIY-GJZGRUSLSA-N
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