tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H32N2O5S — CID 54372226

About tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54372226) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54372226
• Molecular Formula: C23H32N2O5S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.20
• IUPAC Name: tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: COC1(NC(=O)C(C)(C)c2ccccc2)C(=O)N2[C@@H](C(=O)OC(C)(C)C)C(C)(C)S[C@@H]21
• InChI: InChI=1S/C23H32N2O5S/c1-20(2,3)30-16(26)15-22(6,7)31-19-23(29-8,18(28)25(15)19)24-17(27)21(4,5)14-12-10-9-11-13-14/h9-13,15,19H,1-8H3,(H,24,27)/t15-,19+,23?/m0/s1
• InChIKey: UTZTWMCRJIRZJK-OKHNCJQGSA-N
• XLogP: 2.83
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54372226) is tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC1(NC(=O)C(C)(C)c2ccccc2)C(=O)N2[C@@H](C(=O)OC(C)(C)C)C(C)(C)S[C@@H]21.

What is the InChIKey of tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UTZTWMCRJIRZJK-OKHNCJQGSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-20(2,3)30-16(26)15-22(6,7)31-19-23(29-8,18(28)25(15)19)24-17(27)21(4,5)14-12-10-9-11-13-14/h9-13,15,19H,1-8H3,(H,24,27)/t15-,19+,23?/m0/s1.

What are the key properties of tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-6-methoxy-3,3-dimethyl-6-[(2-methyl-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54372226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).