Cas no 3689-73-4 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-,2-(diethylamino)ethyl ester)

4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-,2-(diethylamino)ethyl ester structure
3689-73-4 structure
Product Name:4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-,2-(diethylamino)ethyl ester
CAS No:3689-73-4
MF:C22H31N3O4S
MW:433.564244508743
CID:318215
PubChem ID:71797
Update Time:2025-04-19

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

Names and Identifiers

    • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-,2-(diethylamino)ethyl ester
    • 2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
    • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-,2-(diethylamino
    • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
    • Benzylpenicillin-amid
    • benzylpenicillin-amide
    • BRN 0062929
    • UNII-7Y8RF01X2J
    • Ephicillin
    • benzylpenicillin-diethylaminoethyl ester hydroiodide
    • 4-THIA-1-AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID, 3,3-DIMETHYL-7-OXO-6-((PHENYLACETYL)AMINO)-, (2S-(2.ALPHA.,5.ALPHA.,6.BETA.))-, 2-(DIETHYLAMINO)ETHYL ESTER
    • Penethamate [BAN]
    • 4-27-00-05876 (Beilstein Handbook Reference)
    • DTXSID20190371
    • Penethamate hydroiodide
    • 3689-73-4
    • Penicillin G, 2-(diethylamino)ethyl ester
    • SCHEMBL489228
    • PENETHAMATE [WHO-DD]
    • Q27269015
    • 7Y8RF01X2J
    • Penethamate
    • NS00005742
    • CHEMBL2110695
    • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-, (2S-(2alpha,5alpha,6beta))-, 2-(diethylamino)ethyl ester-
    • Diethylaminoethanol-benzylpenicillin
    • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6- (2-phenylacetamido)-, 2-(diethylamino)ethyl ester
    • Inchi： 1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1
    • InChI Key： AFKRZUUZFWTBCC-WSTZPKSXSA-N
    • SMILES： S1C(C)(C)[C@H](C(=O)OCCN(CC)CC)N2C([C@H]([C@@H]12)NC(CC1C=CC=CC=1)=O)=O

Computed Properties

  • Exact Mass: 433.20400
  • Monoisotopic Mass: 561.11582
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 10
  • Complexity: 646
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 104
  • XLogP3: 2.9

Experimental Properties

  • Density: 1.24
  • Boiling Point: 644.1°Cat760mmHg
  • Flash Point: 343.3°C
  • Refractive Index: 1.596
  • PSA: 104.25000
  • LogP: 1.99000

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

Related Categories

3689-73-4 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-,2-(diethylamino)ethyl ester) Related Products

Recommended suppliers
Wuhan ChemNorm Biotech Co.,Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Wuhan ChemNorm Biotech Co.,Ltd.
Suzhou Genelee Bio-Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Suzhou Genelee Bio-Technology Co., Ltd.
SHOCHEM(SHANGHAI) CO.,lTD
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
SHOCHEM(SHANGHAI) CO.,lTD
Jinta Yudi Pharmaceutical Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Jinta Yudi Pharmaceutical Technology Co., Ltd.
Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Reagent
Amadis Chemical Company Limited