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

C19H35NO9P+ — CID 129218357

IUPAC[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=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/h14,24H,9-12H2,1-8H3/p+1/t14-,30?/m0/s1
InChIKeyQUCOLLLSFQIHIY-FHEMDEPNSA-O
MW452.46 g/mol
LogP2.51
Rot. Bonds7

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

[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 129218357) has the molecular formula C19H35NO9P+ and a molecular weight of 452.46 g/mol. Its IUPAC name is [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID129218357
Molecular FormulaC19H35NO9P+
Molecular Weight452.46 g/mol
Exact Mass452.20
IUPAC Name[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C
InChIInChI=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/h14,24H,9-12H2,1-8H3/p+1/t14-,30?/m0/s1
InChIKeyQUCOLLLSFQIHIY-FHEMDEPNSA-O
XLogP2.51
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 129218357) is [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(OCOC(=O)C(C)(C)C)OCC1(C)C.
What is the InChIKey of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is QUCOLLLSFQIHIY-FHEMDEPNSA-O. 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/h14,24H,9-12H2,1-8H3/p+1/t14-,30?/m0/s1.
What are the key properties of [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate?
[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 452.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-hydroxy-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129218357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).