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

C15H28NO7P — CID 129226818

IUPACmethyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCCC(C)C)OCC1(C)C
InChIInChI=1S/C15H28NO7P/c1-11(2)7-9-21-24(19)22-10-15(3,4)13(23-24)14(18)16-8-6-12(17)20-5/h11,13H,6-10H2,1-5H3,(H,16,18)/t13-,24-/m0/s1
InChIKeyYRWYFTFHHJPCRB-RZFZLAGVSA-N
MW365.36 g/mol
LogP2.28
Rot. Bonds8

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

methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 129226818) has the molecular formula C15H28NO7P and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID129226818
Molecular FormulaC15H28NO7P
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Namemethyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCCC(C)C)OCC1(C)C
InChIInChI=1S/C15H28NO7P/c1-11(2)7-9-21-24(19)22-10-15(3,4)13(23-24)14(18)16-8-6-12(17)20-5/h11,13H,6-10H2,1-5H3,(H,16,18)/t13-,24-/m0/s1
InChIKeyYRWYFTFHHJPCRB-RZFZLAGVSA-N
XLogP2.28
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 129226818) is methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(OCCC(C)C)OCC1(C)C.
What is the InChIKey of methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is YRWYFTFHHJPCRB-RZFZLAGVSA-N. The full InChI is InChI=1S/C15H28NO7P/c1-11(2)7-9-21-24(19)22-10-15(3,4)13(23-24)14(18)16-8-6-12(17)20-5/h11,13H,6-10H2,1-5H3,(H,16,18)/t13-,24-/m0/s1.
What are the key properties of methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 365.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,4R)-5,5-dimethyl-2-(3-methylbutoxy)-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 129226818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).