(2S,5R,6R)-3,3-Dimethyl-6-[[(E)-Oct-3-Enoyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
[CAS# 137593-45-4]

Identification

• Name: (2S,5R,6R)-3,3-Dimethyl-6-[[(E)-Oct-3-Enoyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Synonyms: (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-[[(E)-1-Oxooct-3-Enyl]Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[[(E)-Oct-3-Enoyl]Amino]-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-7-Oxo-6-((1-Oxo-3-Octenyl)Amino)-, (2S-(2Alpha,5Alpha,6Beta(E)))-
• Molecular Formula: C₁₆H₂₄N₂O₄S
• Molecular Weight: 340.44
• CAS Registry Number: 137593-45-4
• SMILES: [C@H]1(N2[C@H](SC1(C)C)[C@@H](C2=O)NC(C\C=C\CCCC)=O)C(=O)O
• InChI: 1S/C16H24N2O4S/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/h7-8,11-12,14H,4-6,9H2,1-3H3,(H,17,19)(H,21,22)/b8-7+/t11-,12+,14-/m1/s1
• InChIKey: RVOXIIVVWDCVPX-RRSIKEDESA-N

Properties

• Density: 1.277g/cm³ (Cal.)
• Boiling point: 606.331°C at 760 mmHg (Cal.)
• Flash point: 320.498°C (Cal.)