2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C28H36FN3O4 — CID 146462340

IUPAC2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC(C)(C(=O)NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O4/c1-28(2,20-7-9-21(29)10-8-20)27(35)32-24(26(33)34)13-15-36-23-16-18(17-23)5-11-22-12-6-19-4-3-14-30-25(19)31-22/h6-10,12,18,23-24H,3-5,11,13-17H2,1-2H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyRFLGKGLDZIKHPW-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.24
Rot. Bonds11

About 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462340) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462340
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC(C)(C(=O)NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C28H36FN3O4/c1-28(2,20-7-9-21(29)10-8-20)27(35)32-24(26(33)34)13-15-36-23-16-18(17-23)5-11-22-12-6-19-4-3-14-30-25(19)31-22/h6-10,12,18,23-24H,3-5,11,13-17H2,1-2H3,(H,30,31)(H,32,35)(H,33,34)
InChIKeyRFLGKGLDZIKHPW-UHFFFAOYSA-N
XLogP4.24
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462340) is 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC(C)(C(=O)NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is RFLGKGLDZIKHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-28(2,20-7-9-21(29)10-8-20)27(35)32-24(26(33)34)13-15-36-23-16-18(17-23)5-11-22-12-6-19-4-3-14-30-25(19)31-22/h6-10,12,18,23-24H,3-5,11,13-17H2,1-2H3,(H,30,31)(H,32,35)(H,33,34).
What are the key properties of 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 497.61 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).