2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid

C20H20FNO4 — CID 91235811

IUPAC2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid
SMILESCCC(NC(=O)C(C(C)=O)c1cccc(F)c1C(=O)O)c1ccccc1
InChIInChI=1S/C20H20FNO4/c1-3-16(13-8-5-4-6-9-13)22-19(24)17(12(2)23)14-10-7-11-15(21)18(14)20(25)26/h4-11,16-17H,3H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWIJXDFUASCWUKI-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.46
Rot. Bonds7

About 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid

2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid (PubChem CID 91235811) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid
PubChem CID91235811
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid
SMILESCCC(NC(=O)C(C(C)=O)c1cccc(F)c1C(=O)O)c1ccccc1
InChIInChI=1S/C20H20FNO4/c1-3-16(13-8-5-4-6-9-13)22-19(24)17(12(2)23)14-10-7-11-15(21)18(14)20(25)26/h4-11,16-17H,3H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWIJXDFUASCWUKI-UHFFFAOYSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid?
The IUPAC name of 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid (CID 91235811) is 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid is CCC(NC(=O)C(C(C)=O)c1cccc(F)c1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid?
The InChIKey is WIJXDFUASCWUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-3-16(13-8-5-4-6-9-13)22-19(24)17(12(2)23)14-10-7-11-15(21)18(14)20(25)26/h4-11,16-17H,3H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid?
2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid has a molecular weight of 357.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-1-(1-phenylpropylamino)butan-2-yl]-6-fluorobenzoic acid is sourced from PubChem (CID 91235811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).