[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid

C23H36NO8P — CID 70442105

IUPAC[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid
SMILESCCOC(=O)C(Cc1ccccc1CCC(CC)(CC)P(=O)(O)O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H36NO8P/c1-6-22(7-2,33(28,29)30)15-14-18-12-10-11-13-19(18)16-23(24-17(5)25,20(26)31-8-3)21(27)32-9-4/h10-13H,6-9,14-16H2,1-5H3,(H,24,25)(H2,28,29,30)
InChIKeySJFAHKWELJPPFF-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.90
Rot. Bonds13

About [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid

[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid (PubChem CID 70442105) has the molecular formula C23H36NO8P and a molecular weight of 485.51 g/mol. Its IUPAC name is [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid
PubChem CID70442105
Molecular FormulaC23H36NO8P
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid
SMILESCCOC(=O)C(Cc1ccccc1CCC(CC)(CC)P(=O)(O)O)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H36NO8P/c1-6-22(7-2,33(28,29)30)15-14-18-12-10-11-13-19(18)16-23(24-17(5)25,20(26)31-8-3)21(27)32-9-4/h10-13H,6-9,14-16H2,1-5H3,(H,24,25)(H2,28,29,30)
InChIKeySJFAHKWELJPPFF-UHFFFAOYSA-N
XLogP2.90
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid?
The IUPAC name of [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid (CID 70442105) is [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid.
What is the SMILES notation for [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid?
The canonical SMILES for [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid is CCOC(=O)C(Cc1ccccc1CCC(CC)(CC)P(=O)(O)O)(NC(C)=O)C(=O)OCC.
What is the InChIKey of [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid?
The InChIKey is SJFAHKWELJPPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36NO8P/c1-6-22(7-2,33(28,29)30)15-14-18-12-10-11-13-19(18)16-23(24-17(5)25,20(26)31-8-3)21(27)32-9-4/h10-13H,6-9,14-16H2,1-5H3,(H,24,25)(H2,28,29,30).
What are the key properties of [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid?
[1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid has a molecular weight of 485.51 g/mol, XLogP of 2.90, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]-3-ethylpentan-3-yl]phosphonic acid is sourced from PubChem (CID 70442105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).