[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

C18H32NO11PS — CID 129218247

About [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate

[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218247) has the molecular formula C18H32NO11PS and a molecular weight of 501.49 g/mol. Its IUPAC name is [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 129218247
• Molecular Formula: C18H32NO11PS
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.14
• IUPAC Name: [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCS(C)(=O)=O)O1
• InChI: InChI=1S/C18H32NO11PS/c1-17(2,3)16(22)27-12-29-31(23)28-11-18(4,5)14(30-31)15(21)19-8-7-13(20)26-9-10-32(6,24)25/h14H,7-12H2,1-6H3,(H,19,21)/t14-,31+/m0/s1
• InChIKey: KBTFCDGAMBVMGB-AOYOOGHLSA-N
• XLogP: 1.19
• TPSA: 160.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218247) is [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCO[P@@]1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)OCCS(C)(=O)=O)O1.

What is the InChIKey of [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is KBTFCDGAMBVMGB-AOYOOGHLSA-N. The full InChI is InChI=1S/C18H32NO11PS/c1-17(2,3)16(22)27-12-29-31(23)28-11-18(4,5)14(30-31)15(21)19-8-7-13(20)26-9-10-32(6,24)25/h14H,7-12H2,1-6H3,(H,19,21)/t14-,31+/m0/s1.

What are the key properties of [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate?

[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 501.49 g/mol, XLogP of 1.19, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).