(2S,5R,6R)-6-[({[(2S)-2-Amino-2-Carboxyethyl]Sulfanyl}Acetyl)Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C13H19N3O6S2
IUPAC Name (2s,5r,6r)-6-[[2-[(2s)-2-amino-2-carboxy-ethyl]sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 377.436 g·mol−1
Heat of Formation -996.0 ± 16.7 kJ·mol−1
Dipole Moment 4.77 ± 1.08 D
Volume 413.03 Å 3
Surface Area 326.45 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[2-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylethanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-[(2s)-2-amino-3-hydroxy-3-oxopropyl]sulfanylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-[[(2s)-2-amino-3-hydroxy-3-keto-propyl]thio]acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[2-[[(2s)-2-amino-3-hydroxy-3-oxopropyl]thio]-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((((2-amino-2-carboxyethyl)thio)acetyl)amino)-3,3-dimethyl-7-oxo-, (2s-(2-alpha,5-alpha,6-beta(r *)))-
  • antibiotic rit-d 2214
  • rit 2214
  • rit-d 2214
CAS Number(s)
  • 56448-19-2
InChIKey QDOGMOKSFVXEIZ-PJGXCUNHSA-N
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