Cas no 160115-08-2 (2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methyl-,inner salt, [6R-[3(E),6a,7b]]- (9CI))

2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methyl-,inner salt, [6R-[3(E),6a,7b]]- (9CI) structure
160115-08-2 structure
Product Name:2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methyl-,inner salt, [6R-[3(E),6a,7b]]- (9CI)
CAS No:160115-08-2
MF:C15H22N4O4S
MW:354.424582004547
CID:109419
PubChem ID:57370278
Update Time:2025-04-18

2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methyl-,inner salt, [6R-[3(E),6a,7b]]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methyl-,inner salt, [6R-[3(E),6a,7b]]- (9CI)
    • 2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-am...
    • 2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methy
    • {(E)-3-[(6R,7R)-7-AMINO-2-CARBOXYLATO-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-EN-3-
    • 7-Amino-3-{3-[ethyl(2-hydroxy-2-iminoethyl)methylazaniumyl]prop-1-en-1-yl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
    • 160115-08-2
    • DTXSID70936226
    • Inchi： 1S/C15H22N4O4S/c1-3-19(2,7-10(16)20)6-4-5-9-8-24-14-11(17)13(21)18(14)12(9)15(22)23/h4-5,11,14H,3,6-8,17H2,1-2H3,(H2-,16,20,22,23)/t11-,14-,19?/m1/s1
    • InChI Key： GPFRQDRFPDPNPC-MLLVZBGDSA-N
    • SMILES： S1CC(C=CC[N+](C)(CC(N)=O)CC)=C(C(=O)[O-])N2C([C@H]([C@@H]12)N)=O

Computed Properties

  • Exact Mass: 354.13617637g/mol
  • Monoisotopic Mass: 354.13617637g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 6
  • Complexity: 628
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 1
  • XLogP3: -3.1
  • Topological Polar Surface Area: 155?2

2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methyl-,inner salt, [6R-[3(E),6a,7b]]- (9CI) Related Literature

160115-08-2 (2-Propen-1-aminium,3-(7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)-N-(2-amino-2-oxoethyl)-N-ethyl-N-methyl-,inner salt, [6R-[3(E),6a,7b]]- (9CI)) Related Products

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