(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid

C25H30FN3O4 — CID 139450744

About (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid (PubChem CID 139450744) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
• PubChem CID: 139450744
• Molecular Formula: C25H30FN3O4
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.22
• IUPAC Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)NCCC4)C2=O)cc1F
• InChI: InChI=1S/C25H30FN3O4/c1-33-22-11-9-17(13-20(22)26)21(14-23(30)31)29-15-18(25(29)32)5-2-3-7-19-10-8-16-6-4-12-27-24(16)28-19/h8-11,13,18,21H,2-7,12,14-15H2,1H3,(H,27,28)(H,30,31)/t18?,21-/m0/s1
• InChIKey: UOTFGTVGEAQZJW-ZYZRXSCRSA-N
• XLogP: 3.97
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid (CID 139450744) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)NCCC4)C2=O)cc1F.

What is the InChIKey of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

The InChIKey is UOTFGTVGEAQZJW-ZYZRXSCRSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-33-22-11-9-17(13-20(22)26)21(14-23(30)31)29-15-18(25(29)32)5-2-3-7-19-10-8-16-6-4-12-27-24(16)28-19/h8-11,13,18,21H,2-7,12,14-15H2,1H3,(H,27,28)(H,30,31)/t18?,21-/m0/s1.

What are the key properties of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid?

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid has a molecular weight of 455.53 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 139450744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).