3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C22H26FN3O3 — CID 10111539

IUPAC3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIInChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyHTVBJLAHDXBYNO-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.62
Rot. Bonds9

About 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 10111539) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID10111539
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIInChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyHTVBJLAHDXBYNO-UHFFFAOYSA-N
XLogP3.62
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 10111539) is 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is HTVBJLAHDXBYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c23-17-7-3-5-16(13-17)19(14-21(28)29)26-20(27)9-2-1-8-18-11-10-15-6-4-12-24-22(15)25-18/h3,5,7,10-11,13,19H,1-2,4,6,8-9,12,14H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 10111539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).