N~6~-[(3R,4R)-1-{(1S)-1-Carboxy-2-[(S)-Methylsulfinyl]Ethyl}-2-Oxo-4-Sulfanyl-3-Azetidinyl]-6-Oxo-L-Lysine

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Properties Simple | Detailed

Formula C13H21N3O7S2
IUPAC Name (2s)-2-amino-6-[[(3r,4r)-1-[(1s)-1-carboxy-2-[(s)-methylsulfinyl]ethyl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid
Molecular Mass 395.452 g·mol−1
Heat of Formation -1164.0 ± 16.7 kJ·mol−1
Dipole Moment 6.69 ± 1.08 D
Volume 441.02 Å 3
Surface Area 385.32 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 2.07 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-6-[[(2r,3r)-1-[(1s)-2-hydroxy-1-[[(s)-methylsulfinyl]methyl]-2-oxoethyl]-2-mercapto-4-oxo-3-azetidinyl]amino]-6-oxohexanoic acid
  • (2s)-2-amino-6-[[(3r,4r)-1-[(1s)-2-hydroxy-1-[[(s)-methylsulfinyl]methyl]-2-oxo-ethyl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid
  • (2s)-2-amino-6-[[(3r,4r)-1-[(1s)-2-hydroxy-2-keto-1-[[(s)-methylsulfinyl]methyl]ethyl]-2-keto-4-mercapto-azetidin-3-yl]amino]-6-keto-hexanoic acid
  • (2s)-2-amino-6-[[(3r,4r)-1-[(2s)-1-hydroxy-3-[(s)-methylsulfinyl]-1-oxo-propan-2-yl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoic acid
  • (2s)-2-amino-6-[[(3r,4r)-1-[(2s)-1-hydroxy-3-[(s)-methylsulfinyl]-1-oxopropan-2-yl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid
  • 1-[(1s)-carboxy-2-(methylsulfinyl)ethyl]-(3r)-[(5s)-5-amino-5-carboxypentanamido]-(4r)-sulfanylazetidin-2-one
InChIKey UFLVUEXXBDLOEJ-QUNHDKFLSA-N
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