2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid

C13H27N2O4PS — CID 145237039

IUPAC2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
SMILESCNP(O)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C13H27N2O4PS/c1-13(2,4-5-15-6-8-18-9-7-15)12(16)19-10-11-21-20(17)14-3/h14,17H,4-11H2,1-3H3
InChIKeyBDOFWUIWMUXUSR-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.45
Rot. Bonds9

About 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid

2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid (PubChem CID 145237039) has the molecular formula C13H27N2O4PS and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
PubChem CID145237039
Molecular FormulaC13H27N2O4PS
Molecular Weight338.41 g/mol
Exact Mass338.14
IUPAC Name2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
SMILESCNP(O)SCCOC(=O)C(C)(C)CCN1CCOCC1
InChIInChI=1S/C13H27N2O4PS/c1-13(2,4-5-15-6-8-18-9-7-15)12(16)19-10-11-21-20(17)14-3/h14,17H,4-11H2,1-3H3
InChIKeyBDOFWUIWMUXUSR-UHFFFAOYSA-N
XLogP1.45
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-dimethoxyphosphinothioylsulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118262907
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
2-[hydroxy(methoxy)phosphoryl]oxyethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134417479
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 139303195
2-[[2,2-dimethylpropyl-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 135276580
2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232921
(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxymethylsulfanyl-methoxyphosphinic acid
CID 145397603
2-[(2-methylpropan-2-yl)oxy-pentan-2-yloxyphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232893
2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
CID 145237010
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid?
The IUPAC name of 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid (CID 145237039) is 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid.
What is the SMILES notation for 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid?
The canonical SMILES for 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid is CNP(O)SCCOC(=O)C(C)(C)CCN1CCOCC1.
What is the InChIKey of 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid?
The InChIKey is BDOFWUIWMUXUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O4PS/c1-13(2,4-5-15-6-8-18-9-7-15)12(16)19-10-11-21-20(17)14-3/h14,17H,4-11H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid?
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid has a molecular weight of 338.41 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid is sourced from PubChem (CID 145237039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).