(2S,5R,6R)-6-{[(2R)-2-Amino-2-Phenylacetyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid - 2-(Hydroxymethoxy)Benzenesulfonic Acid (1:1)
[CAS# 39050-96-9]

Identification

• Name: (2S,5R,6R)-6-{[(2R)-2-Amino-2-Phenylacetyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid - 2-(Hydroxymethoxy)Benzenesulfonic Acid (1:1)
• Synonyms: [2S-[2α,5α,6β(S*)]]-6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid mono(hydroxymethoxybenzenesulphonate)
• Molecular Formula: C₂₃H₂₇N₃O₉S₂
• Molecular Weight: 553.61
• CAS Registry Number: 39050-96-9
• EINECS: 254-263-3
• SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@H](N)c1ccccc1)[C@H]3SC2(C)C.OS(=O)(=O)c1ccccc1OCO
• InChI: 1S/C16H19N3O4S.C7H8O5S/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;8-5-12-6-3-1-2-4-7(6)13(9,10)11/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-4,8H,5H2,(H,9,10,11)/t9-,10-,11+,14-;/m1./s1
• InChIKey: HBKNADYQBSYSCB-YWUHCJSESA-N

Properties

• Boiling point: 933.5°C at 760 mmHg (Cal.)
• Flash point: 518.3°C (Cal.)