methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C16H28NO10P — CID 129226646

IUPACmethyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)OC(C)(C)C)OCC1(C)C
InChIInChI=1S/C16H28NO10P/c1-15(2,3)26-14(20)23-10-25-28(21)24-9-16(4,5)12(27-28)13(19)17-8-7-11(18)22-6/h12H,7-10H2,1-6H3,(H,17,19)/t12-,28?/m0/s1
InChIKeyQJUWRNYCVMYHRT-FLTCDSRISA-N
MW425.37 g/mol
LogP2.14
Rot. Bonds7

About methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129226646) has the molecular formula C16H28NO10P and a molecular weight of 425.37 g/mol. Its IUPAC name is methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID129226646
Molecular FormulaC16H28NO10P
Molecular Weight425.37 g/mol
Exact Mass425.15
IUPAC Namemethyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)OC(C)(C)C)OCC1(C)C
InChIInChI=1S/C16H28NO10P/c1-15(2,3)26-14(20)23-10-25-28(21)24-9-16(4,5)12(27-28)13(19)17-8-7-11(18)22-6/h12H,7-10H2,1-6H3,(H,17,19)/t12-,28?/m0/s1
InChIKeyQJUWRNYCVMYHRT-FLTCDSRISA-N
XLogP2.14
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129226646) is methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)OC(C)(C)C)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is QJUWRNYCVMYHRT-FLTCDSRISA-N. The full InChI is InChI=1S/C16H28NO10P/c1-15(2,3)26-14(20)23-10-25-28(21)24-9-16(4,5)12(27-28)13(19)17-8-7-11(18)22-6/h12H,7-10H2,1-6H3,(H,17,19)/t12-,28?/m0/s1.
What are the key properties of methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 425.37 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129226646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).