[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid

C22H35N2O8P — CID 118935744

IUPAC[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid
SMILESCCOC(=O)CNP(=O)(O)ON(CC(=O)OCC)Oc1c(C(C)C)cccc1C(C)C1CC1
InChIInChI=1S/C22H35N2O8P/c1-6-29-20(25)13-23-33(27,28)32-24(14-21(26)30-7-2)31-22-18(15(3)4)9-8-10-19(22)16(5)17-11-12-17/h8-10,15-17H,6-7,11-14H2,1-5H3,(H2,23,27,28)
InChIKeyWOIKIVXKGRMGNQ-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.67
Rot. Bonds14

About [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid

[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid (PubChem CID 118935744) has the molecular formula C22H35N2O8P and a molecular weight of 486.50 g/mol. Its IUPAC name is [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid.

Molecular Properties

Compound Name[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid
PubChem CID118935744
Molecular FormulaC22H35N2O8P
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Name[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid
SMILESCCOC(=O)CNP(=O)(O)ON(CC(=O)OCC)Oc1c(C(C)C)cccc1C(C)C1CC1
InChIInChI=1S/C22H35N2O8P/c1-6-29-20(25)13-23-33(27,28)32-24(14-21(26)30-7-2)31-22-18(15(3)4)9-8-10-19(22)16(5)17-11-12-17/h8-10,15-17H,6-7,11-14H2,1-5H3,(H2,23,27,28)
InChIKeyWOIKIVXKGRMGNQ-UHFFFAOYSA-N
XLogP3.67
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid?
The IUPAC name of [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid (CID 118935744) is [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid.
What is the SMILES notation for [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid?
The canonical SMILES for [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid is CCOC(=O)CNP(=O)(O)ON(CC(=O)OCC)Oc1c(C(C)C)cccc1C(C)C1CC1.
What is the InChIKey of [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid?
The InChIKey is WOIKIVXKGRMGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N2O8P/c1-6-29-20(25)13-23-33(27,28)32-24(14-21(26)30-7-2)31-22-18(15(3)4)9-8-10-19(22)16(5)17-11-12-17/h8-10,15-17H,6-7,11-14H2,1-5H3,(H2,23,27,28).
What are the key properties of [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid?
[[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid has a molecular weight of 486.50 g/mol, XLogP of 3.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]-(2-ethoxy-2-oxoethyl)amino]oxy-N-(2-ethoxy-2-oxoethyl)phosphonamidic acid is sourced from PubChem (CID 118935744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).