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

C28H36FN3O5 — CID 172718109

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

(2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid (PubChem CID 172718109) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
• PubChem CID: 172718109
• Molecular Formula: C28H36FN3O5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.26
• IUPAC Name: (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
• SMILES: CC(C)(C(=O)ON(C1CC(CCc2ccc3c(n2)NCCC3)C1)[C@@H](CCO)C(=O)O)c1ccc(F)cc1
• InChI: InChI=1S/C28H36FN3O5/c1-28(2,20-7-9-21(29)10-8-20)27(36)37-32(24(13-15-33)26(34)35)23-16-18(17-23)5-11-22-12-6-19-4-3-14-30-25(19)31-22/h6-10,12,18,23-24,33H,3-5,11,13-17H2,1-2H3,(H,30,31)(H,34,35)/t18?,23?,24-/m0/s1
• InChIKey: GDFKDOSBEGSKIM-WQMGSUCASA-N
• XLogP: 3.86
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid (CID 172718109) is (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid is CC(C)(C(=O)ON(C1CC(CCc2ccc3c(n2)NCCC3)C1)[C@@H](CCO)C(=O)O)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

The InChIKey is GDFKDOSBEGSKIM-WQMGSUCASA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-28(2,20-7-9-21(29)10-8-20)27(36)37-32(24(13-15-33)26(34)35)23-16-18(17-23)5-11-22-12-6-19-4-3-14-30-25(19)31-22/h6-10,12,18,23-24,33H,3-5,11,13-17H2,1-2H3,(H,30,31)(H,34,35)/t18?,23?,24-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid?

(2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid has a molecular weight of 513.61 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 172718109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).