Cas no 525-97-3 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)-)

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)- structure
525-97-3 structure
Product Name:4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)-
CAS No:525-97-3
MF:C16H26N2O4S
MW:342.453643321991
CID:373338
PubChem ID:12314049
Update Time:2025-04-19

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)- Chemical and Physical Properties

Names and Identifiers

    • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)-
    • (2S,5R,6R)-3,3-dimethyl-6-(octanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-6-octanamido-7-oxo- (7CI,8CI)
    • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, [2S-(2a,5a,6b)]-
    • Penicillin K (6CI)
    • Heptylpenicillin
    • Octanoylpenicillin
    • Penicillin A
    • Penicillin, heptyl-
    • SCHEMBL649104
    • 3,3-dimethyl-6-(octanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
    • DTXSID80200506
    • C17403
    • Penicillin K
    • Penicillin IV
    • 3,3-Dimethyl-6-octanamido-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
    • NS00011638
    • Q27155021
    • 525-97-3
    • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-octanamido-7-oxo-
    • CHEBI:81064
    • Inchi： 1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
    • InChI Key： XVASOOUVMJAZNJ-MBNYWOFBSA-N
    • SMILES： S1C(C)(C)[C@H](C(=O)O)N2C([C@H]([C@@H]12)NC(CCCCCCC)=O)=O

Computed Properties

  • Exact Mass: 342.16148
  • Monoisotopic Mass: 342.161
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 8
  • Complexity: 495
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.5
  • Topological Polar Surface Area: 112A^2

Experimental Properties

  • Density: 1.25
  • Boiling Point: 602.1°C at 760 mmHg
  • Flash Point: 317.9°C
  • Refractive Index: 1.567
  • PSA: 86.71

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)- Related Literature

525-97-3 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(1-oxooctyl)amino]-, (2S,5R,6R)-) Related Products

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