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

C25H29F2N3O5 — CID 172782197

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

(2S)-2-[(2,4-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid (PubChem CID 172782197) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is (2S)-2-[(2,4-difluorobenzoyl)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-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
• PubChem CID: 172782197
• Molecular Formula: C25H29F2N3O5
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.21
• IUPAC Name: (2S)-2-[(2,4-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
• SMILES: O=C(ON(C1CC(CCc2ccc3c(n2)NCCC3)C1)[C@@H](CCO)C(=O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C25H29F2N3O5/c26-17-5-8-20(21(27)14-17)25(34)35-30(22(9-11-31)24(32)33)19-12-15(13-19)3-6-18-7-4-16-2-1-10-28-23(16)29-18/h4-5,7-8,14-15,19,22,31H,1-3,6,9-13H2,(H,28,29)(H,32,33)/t15?,19?,22-/m0/s1
• InChIKey: OKGGCXCXXCKNPN-PNMBIXSGSA-N
• XLogP: 3.34
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	3.34
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-difluorobenzoyl)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-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid (CID 172782197) is (2S)-2-[(2,4-difluorobenzoyl)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-difluorobenzoyl)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-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid is O=C(ON(C1CC(CCc2ccc3c(n2)NCCC3)C1)[C@@H](CCO)C(=O)O)c1ccc(F)cc1F.

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

The InChIKey is OKGGCXCXXCKNPN-PNMBIXSGSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c26-17-5-8-20(21(27)14-17)25(34)35-30(22(9-11-31)24(32)33)19-12-15(13-19)3-6-18-7-4-16-2-1-10-28-23(16)29-18/h4-5,7-8,14-15,19,22,31H,1-3,6,9-13H2,(H,28,29)(H,32,33)/t15?,19?,22-/m0/s1.

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

(2S)-2-[(2,4-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid has a molecular weight of 489.52 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,4-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 172782197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).