(2S)-2-{[(2S,6R)-4-(Carboxymethyl)-5-Oxo-2-(2-Thienyl)-1,4-Thiazepan-6-Yl]Amino}-4-Phenylbutanoic Acid

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Properties Simple | Detailed

Formula C21H24N2O5S2
IUPAC Name (2s)-2-[[(2s,6r)-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid
Molecular Mass 448.556 g·mol−1
Heat of Formation -715.4 ± 16.7 kJ·mol−1
Dipole Moment 3.58 ± 1.08 D
Volume 515.94 Å 3
Surface Area 430.24 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s,6r)-4-(carboxymethyl)-5-keto-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butyric acid
  • (2s)-2-[[(2s,6r)-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid
  • (2s)-2-[[(2s,6r)-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
  • (2s)-2-[[(2s,6r)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid
  • (2s)-2-[[(2s,6r)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
  • rs 5139
  • temocaprilat
CAS Number(s)
  • 110221-53-9
InChIKey KZVWEOXAPZXAFB-BQFCYCMXSA-N
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