Sodium (2S,5R,6R)-3,3-Dimethyl-6-[2-[4-(2-Methylpropyl)Phenyl]Propanoylamino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
[CAS# 196309-77-0]

Identification

• Name: Sodium (2S,5R,6R)-3,3-Dimethyl-6-[2-[4-(2-Methylpropyl)Phenyl]Propanoylamino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
• Synonyms: Sodium (2S,5R,6R)-6-[2-(4-Isobutylphenyl)Propanoylamino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate; Sodium (2S,5R,6R)-6-[[2-(4-Isobutylphenyl)-1-Oxopropyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate; Sodium (2S,5R,6R)-6-[2-(4-Isobutylphenyl)Propanoylamino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate
• Molecular Formula: C₂₁H₂₇N₂NaO₄S
• Molecular Weight: 426.51
• CAS Registry Number: 196309-77-0
• SMILES: [C@H]12SC([C@@H](N1C(=O)[C@H]2NC(=O)C(C3=CC=C(C=C3)CC(C)C)C)C([O-])=O)(C)C.[Na+]
• InChI: 1S/C21H28N2O4S.Na/c1-11(2)10-13-6-8-14(9-7-13)12(3)17(24)22-15-18(25)23-16(20(26)27)21(4,5)28-19(15)23;/h6-9,11-12,15-16,19H,10H2,1-5H3,(H,22,24)(H,26,27);/q;+1/p-1/t12?,15-,16+,19-;/m1./s1
• InChIKey: VSMOGLRYXNXRFI-JOTXYACXSA-M

Properties

• Boiling point: 664.4°C at 760 mmHg (Cal.)
• Flash point: 355.6°C (Cal.)