2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid

C17H20FNO6 — CID 67440728

IUPAC2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid
SMILESC=CCOc1cc(CC(NC(C)=O)(C(=O)O)C(=O)OCC)ccc1F
InChIInChI=1S/C17H20FNO6/c1-4-8-25-14-9-12(6-7-13(14)18)10-17(15(21)22,19-11(3)20)16(23)24-5-2/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,19,20)(H,21,22)
InChIKeyRHWFHSQQXJGQLM-UHFFFAOYSA-N
MW353.35 g/mol
LogP1.46
Rot. Bonds9

About 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid

2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid (PubChem CID 67440728) has the molecular formula C17H20FNO6 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid
PubChem CID67440728
Molecular FormulaC17H20FNO6
Molecular Weight353.35 g/mol
Exact Mass353.13
IUPAC Name2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid
SMILESC=CCOc1cc(CC(NC(C)=O)(C(=O)O)C(=O)OCC)ccc1F
InChIInChI=1S/C17H20FNO6/c1-4-8-25-14-9-12(6-7-13(14)18)10-17(15(21)22,19-11(3)20)16(23)24-5-2/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,19,20)(H,21,22)
InChIKeyRHWFHSQQXJGQLM-UHFFFAOYSA-N
XLogP1.46
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid (CID 67440728) is 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid is C=CCOc1cc(CC(NC(C)=O)(C(=O)O)C(=O)OCC)ccc1F.
What is the InChIKey of 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid?
The InChIKey is RHWFHSQQXJGQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO6/c1-4-8-25-14-9-12(6-7-13(14)18)10-17(15(21)22,19-11(3)20)16(23)24-5-2/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid?
2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid has a molecular weight of 353.35 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-ethoxy-2-[(4-fluoro-3-prop-2-enoxyphenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 67440728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).