tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate

C22H42NO7P — CID 156545814

IUPACtert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate
SMILESCCCCCCCCC(=O)CNC(=O)CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C22H42NO7P/c1-7-10-11-12-13-14-15-18(24)17-23-20(25)16-19(21(26)30-22(4,5)6)31(27,28-8-2)29-9-3/h19H,7-17H2,1-6H3,(H,23,25)
InChIKeyWKFKLEDTXWIGQK-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.79
Rot. Bonds17

About tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate

tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate (PubChem CID 156545814) has the molecular formula C22H42NO7P and a molecular weight of 463.55 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate
PubChem CID156545814
Molecular FormulaC22H42NO7P
Molecular Weight463.55 g/mol
Exact Mass463.27
IUPAC Nametert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate
SMILESCCCCCCCCC(=O)CNC(=O)CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C22H42NO7P/c1-7-10-11-12-13-14-15-18(24)17-23-20(25)16-19(21(26)30-22(4,5)6)31(27,28-8-2)29-9-3/h19H,7-17H2,1-6H3,(H,23,25)
InChIKeyWKFKLEDTXWIGQK-UHFFFAOYSA-N
XLogP4.79
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate (CID 156545814) is tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate is CCCCCCCCC(=O)CNC(=O)CC(C(=O)OC(C)(C)C)P(=O)(OCC)OCC.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate?
The InChIKey is WKFKLEDTXWIGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42NO7P/c1-7-10-11-12-13-14-15-18(24)17-23-20(25)16-19(21(26)30-22(4,5)6)31(27,28-8-2)29-9-3/h19H,7-17H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate?
tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate has a molecular weight of 463.55 g/mol, XLogP of 4.79, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphoryl-4-oxo-4-(2-oxodecylamino)butanoate is sourced from PubChem (CID 156545814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).