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

C19H34NO9P — CID 129218356

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

[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218356) has the molecular formula C19H34NO9P and a molecular weight of 451.45 g/mol. Its IUPAC name is [(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 129218356
• Molecular Formula: C19H34NO9P
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.20
• IUPAC Name: [(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)(C)C)OCC1(C)C
• InChI: InChI=1S/C19H34NO9P/c1-17(2,3)16(23)25-12-27-30(24)26-11-19(7,8)14(29-30)15(22)20-10-9-13(21)28-18(4,5)6/h14H,9-12H2,1-8H3,(H,20,22)/t14-,30?/m0/s1
• InChIKey: NXXIZZSVANDYSZ-FHEMDEPNSA-N
• XLogP: 2.95
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218356) is [(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)OC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C(C)(C)C)OCC1(C)C.

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

The InChIKey is NXXIZZSVANDYSZ-FHEMDEPNSA-N. The full InChI is InChI=1S/C19H34NO9P/c1-17(2,3)16(23)25-12-27-30(24)26-11-19(7,8)14(29-30)15(22)20-10-9-13(21)28-18(4,5)6/h14H,9-12H2,1-8H3,(H,20,22)/t14-,30?/m0/s1.

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

[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 451.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).