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

C16H27N2O10PS — CID 137360572

IUPACmethyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCSC(C)=O)OCC1(C)C
InChIInChI=1S/C16H27N2O10PS/c1-11(19)30-8-7-18-15(22)25-10-27-29(23)26-9-16(2,3)13(28-29)14(21)17-6-5-12(20)24-4/h13H,5-10H2,1-4H3,(H,17,21)(H,18,22)/t13-,29?/m0/s1
InChIKeyBUHRQPCIYTUQRP-OOBPLEAZSA-N
MW470.44 g/mol
LogP1.20
Rot. Bonds10

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

methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 137360572) has the molecular formula C16H27N2O10PS and a molecular weight of 470.44 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID137360572
Molecular FormulaC16H27N2O10PS
Molecular Weight470.44 g/mol
Exact Mass470.11
IUPAC Namemethyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCSC(C)=O)OCC1(C)C
InChIInChI=1S/C16H27N2O10PS/c1-11(19)30-8-7-18-15(22)25-10-27-29(23)26-9-16(2,3)13(28-29)14(21)17-6-5-12(20)24-4/h13H,5-10H2,1-4H3,(H,17,21)(H,18,22)/t13-,29?/m0/s1
InChIKeyBUHRQPCIYTUQRP-OOBPLEAZSA-N
XLogP1.20
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 137360572) is methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCSC(C)=O)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is BUHRQPCIYTUQRP-OOBPLEAZSA-N. The full InChI is InChI=1S/C16H27N2O10PS/c1-11(19)30-8-7-18-15(22)25-10-27-29(23)26-9-16(2,3)13(28-29)14(21)17-6-5-12(20)24-4/h13H,5-10H2,1-4H3,(H,17,21)(H,18,22)/t13-,29?/m0/s1.
What are the key properties of methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 470.44 g/mol, XLogP of 1.20, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137360572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).