methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate

C14H30NO5PS — CID 161350756

IUPACmethyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate
SMILESCCOCCNP(=S)(OC(C)CCC(=O)OC)OC(C)(C)C
InChIInChI=1S/C14H30NO5PS/c1-7-18-11-10-15-21(22,20-14(3,4)5)19-12(2)8-9-13(16)17-6/h12H,7-11H2,1-6H3,(H,15,22)
InChIKeyHLKLFLWWNGWHRJ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.01
Rot. Bonds11

About methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate

methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate (PubChem CID 161350756) has the molecular formula C14H30NO5PS and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate.

Molecular Properties

Compound Namemethyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate
PubChem CID161350756
Molecular FormulaC14H30NO5PS
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Namemethyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate
SMILESCCOCCNP(=S)(OC(C)CCC(=O)OC)OC(C)(C)C
InChIInChI=1S/C14H30NO5PS/c1-7-18-11-10-15-21(22,20-14(3,4)5)19-12(2)8-9-13(16)17-6/h12H,7-11H2,1-6H3,(H,15,22)
InChIKeyHLKLFLWWNGWHRJ-UHFFFAOYSA-N
XLogP3.01
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypentanoate
CID 157328267
methyl 3-(2-ethoxyethylamino)butanoate
CID 43590969
methyl 8-ethoxy-4-hydroxyoctanoate
CID 138564422
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
dimethyl 4-methylheptanedioate
CID 521222
dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
CID 71567746
methyl 3-(3-methylpentan-2-ylamino)propanoate
CID 43139672
N-(2-ethoxyethyl)-methoxyphosphonamidic acid
CID 89121913
3-(2-ethoxyethylamino)-2-methylbutan-2-ol
CID 65337537
ethyl (2S)-2-(2-ethoxyethylamino)propanoate
CID 88726187
methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate
CID 174747594
(2R)-2-(4-ethoxybutanoylamino)-5-methoxy-5-oxopentanoic acid
CID 107820770

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate?
The IUPAC name of methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate (CID 161350756) is methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate.
What is the SMILES notation for methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate?
The canonical SMILES for methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate is CCOCCNP(=S)(OC(C)CCC(=O)OC)OC(C)(C)C.
What is the InChIKey of methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate?
The InChIKey is HLKLFLWWNGWHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO5PS/c1-7-18-11-10-15-21(22,20-14(3,4)5)19-12(2)8-9-13(16)17-6/h12H,7-11H2,1-6H3,(H,15,22).
What are the key properties of methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate?
methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate has a molecular weight of 355.44 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-ethoxyethylamino)-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxypentanoate is sourced from PubChem (CID 161350756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).