CAS 117060-71-6: 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:1), (2S,5R,6R)-, mixt. with sodium (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide (1:1)

Description:4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, along with its sodium salt and related compounds, is a complex bicyclic structure featuring a sulfur atom and an amine group. This compound exhibits characteristics typical of bicyclic systems, including potential rigidity and unique stereochemistry due to its multiple chiral centers. The presence of a carboxylic acid group suggests acidic properties, while the sodium salt form indicates enhanced solubility in aqueous environments, making it suitable for biological applications. The compound's structure allows for interactions with biological targets, potentially influencing its pharmacological activity. The presence of the dimethyl and phenylacetyl groups may contribute to its lipophilicity and ability to cross biological membranes. Additionally, the compound's oxo and thia functionalities can participate in various chemical reactions, enhancing its versatility in synthetic applications. Overall, this substance is of interest in medicinal chemistry, particularly in the development of therapeutics due to its unique structural features and potential biological activity.

Formula:C₁₆H₁₉N₃O₄S·C₈H₁₁NO₅S·2Na

InChI:InChI=1S/C16H19N3O4S.C8H11NO5S.2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12);;/t9-,10-,11+,14-;5-,6+;;/m11../s1

InChI key:InChIKey=MWBFWOYZSJLWIO-UBWQYZJSSA-N

SMILES:[Na].[Na].O=C(O)C1N2C(=O)C(NC(=O)C(N)C=3C=CC=CC3)C2SC1(C)C.O=C(O)C1N2C(=O)CC2S(=O)(=O)C1(C)C

Synonyms:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:1), (2S,5R,6R)-, mixt. with sodium (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide (1:1)
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, sodium salt, (2S-cis)-, mixt. contg.
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, sodium salt, (2S,5R)-, mixt. contg.
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-[2α,5α,6β(S*)]]-, mixt. with (2S-cis)-sodium 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)-, mixt. with sodium (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide