(4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide

C24H30BrN2O5PS — CID 68628081

About (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide

(4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide (PubChem CID 68628081) has the molecular formula C24H30BrN2O5PS and a molecular weight of 569.46 g/mol. Its IUPAC name is (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide
• PubChem CID: 68628081
• Molecular Formula: C24H30BrN2O5PS
• Molecular Weight: 569.46 g/mol
• Exact Mass: 568.08
• IUPAC Name: (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide
• SMILES: Br.CC1(C(=O)O)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1.COc1ccc(CP)cc1
• InChI: InChI=1S/C16H18N2O4S.C8H11OP.BrH/c1-16(15(21)22)8-18-13(20)12(14(18)23-9-16)17-11(19)7-10-5-3-2-4-6-10;1-9-8-4-2-7(6-10)3-5-8;/h2-6,12,14H,7-9H2,1H3,(H,17,19)(H,21,22);2-5H,6,10H2,1H3;1H/t12?,14-,16?;;/m1../s1
• InChIKey: JFXFWIHFYPCSPI-SMHGFKNDSA-N
• XLogP: 3.37
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide?

The IUPAC name of (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide (CID 68628081) is (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide.

What is the SMILES notation for (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide?

The canonical SMILES for (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide is Br.CC1(C(=O)O)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1.COc1ccc(CP)cc1.

What is the InChIKey of (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide?

The InChIKey is JFXFWIHFYPCSPI-SMHGFKNDSA-N. The full InChI is InChI=1S/C16H18N2O4S.C8H11OP.BrH/c1-16(15(21)22)8-18-13(20)12(14(18)23-9-16)17-11(19)7-10-5-3-2-4-6-10;1-9-8-4-2-7(6-10)3-5-8;/h2-6,12,14H,7-9H2,1H3,(H,17,19)(H,21,22);2-5H,6,10H2,1H3;1H/t12?,14-,16?;;/m1../s1.

What are the key properties of (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide?

(4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide has a molecular weight of 569.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methylphosphane;(6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid;hydrobromide is sourced from PubChem (CID 68628081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).