ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

C20H33N2O6P — CID 118909709

IUPACethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(NCC(=O)OCC)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H33N2O6P/c1-7-26-18(23)12-21-29(25,22-13-19(24)27-8-2)28-20-16(14(3)4)10-9-11-17(20)15(5)6/h9-11,14-15H,7-8,12-13H2,1-6H3,(H2,21,22,25)
InChIKeyIRFGDHLSGKNOPD-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.73
Rot. Bonds12

About ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (PubChem CID 118909709) has the molecular formula C20H33N2O6P and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
PubChem CID118909709
Molecular FormulaC20H33N2O6P
Molecular Weight428.47 g/mol
Exact Mass428.21
IUPAC Nameethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(NCC(=O)OCC)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H33N2O6P/c1-7-26-18(23)12-21-29(25,22-13-19(24)27-8-2)28-20-16(14(3)4)10-9-11-17(20)15(5)6/h9-11,14-15H,7-8,12-13H2,1-6H3,(H2,21,22,25)
InChIKeyIRFGDHLSGKNOPD-UHFFFAOYSA-N
XLogP3.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (CID 118909709) is ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is CCOC(=O)CNP(=O)(NCC(=O)OCC)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The InChIKey is IRFGDHLSGKNOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O6P/c1-7-26-18(23)12-21-29(25,22-13-19(24)27-8-2)28-20-16(14(3)4)10-9-11-17(20)15(5)6/h9-11,14-15H,7-8,12-13H2,1-6H3,(H2,21,22,25).
What are the key properties of ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate has a molecular weight of 428.47 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is sourced from PubChem (CID 118909709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).