(3S)-3-{[(2R)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-2-oxo-1-azetidinesulfonic acid
[CAS# 86702-45-6]

Identification

• Name: (3S)-3-{[(2R)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-2-oxo-1-azetidinesulfonic acid
• Synonyms: 1-Azetidinesulfonic acid, 3-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-2-oxo-, (S-(R*,S*))-; Cefoperazon monobaktam; Cefoperazone monobactam
• Molecular Formula: C₁₈H₂₁N₅O₉S
• Molecular Weight: 483.45
• CAS Registry Number: 86702-45-6
• SMILES: O=C(N[C@H](c1ccc(O)cc1)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)C2)N3C(=O)C(=O)N(CC)CC3
• InChI: 1S/C18H21N5O9S/c1-2-21-7-8-22(17(28)16(21)27)18(29)20-13(10-3-5-11(24)6-4-10)14(25)19-12-9-23(15(12)26)33(30,31)32/h3-6,12-13,24H,2,7-9H2,1H3,(H,19,25)(H,20,29)(H,30,31,32)/t12-,13+/m0/s1
• InChIKey: NMCHLNSQORAFHJ-QWHCGFSZSA-N

Properties

• Density: 1.712g/cm³ (Cal.)