CAS 118-53-6

(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(1-oxo-3-hexen-1-yl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Description:

The chemical substance known as "(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(1-oxo-3-hexen-1-yl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid," with the CAS number 118-53-6, is a bicyclic compound featuring a thiazolidine ring structure. This compound is characterized by its complex stereochemistry, indicated by the specific configuration at multiple chiral centers. It contains a carboxylic acid functional group, which contributes to its acidity and potential reactivity. The presence of a thioether and an amine group suggests that it may participate in various chemical reactions, including nucleophilic substitutions and acylations. The compound's unique structure may impart specific biological activities, making it of interest in pharmaceutical research. Its molecular weight, solubility, and stability can vary based on environmental conditions, influencing its applications in medicinal chemistry. Overall, this compound exemplifies the intricate relationship between molecular structure and chemical properties, which is crucial for understanding its potential uses in various scientific fields.

Formula: C₁₄H₂₀N₂O₄S

InChI: InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/t9-,10+,12-/m1/s1

InChI key: InChIKey=QRLCJUNAKLMRGP-JFGNBEQYSA-N

SMILES: C(O)(=O)[C@@H]1N2[C@@]([C@H](NC(CC=CCC)=O)C2=O)(SC1(C)C)[H]

Synonyms:

• (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(1-oxo-3-hexen-1-yl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• (2S,5R,6R)-6-[(3E)-hex-3-enoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• 2-Pentenylpenicillin
• 3,3-Dimethyl-6-(3-hexenamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
• 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-(3-hexenamido)-7-oxo-
• 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(1-oxo-3-hexen-1-yl)amino]-, (2S,5R,6R)-
• 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(1-oxo-3-hexenyl)amino]-, (2S,5R,6R)-
• 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(1-oxo-3-hexenyl)amino]-, [2S-(2α,5α,6β)]-
• 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(3-hexenamido)-3,3-dimethyl-7-oxo-
• Flavicidin
• Penicillin I
• Penicillin, (2-pentenyl)-
• delta(sup 2)-Pentenylpenicillin
• delta-beta,gamma-Pentenylpenicillin

Penicillin F Potassium Salt

Controlled Product

CAS: 118-53-6

Applications Penicillin F Potassium Salt, is used to model and predict antibacterial activity using Topological Molecular Computer Design (TOMOCOMD-CARDD).
References Marrero-Ponce, Y., et al.: Bioorg. Med. Chem., 13, 2881 (2005); Marrero-Ponce, Y., et al.: J. Molec. Model., 12, 255 (2006);

Formula: C₁₄H₁₉KN₂O₄S

Color and Shape: Neat

Molecular weight: 350.47

Ref: TR-P223555