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

C25H28FN3O3S — CID 134501512

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

(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 134501512) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
• PubChem CID: 134501512
• Molecular Formula: C25H28FN3O3S
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.18
• IUPAC Name: (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
• SMILES: COc1ccc([C@@H](CC(=O)O)c2ncc(CCCCc3ccc4c(n3)NCCC4)s2)cc1F
• InChI: InChI=1S/C25H28FN3O3S/c1-32-22-11-9-17(13-21(22)26)20(14-23(30)31)25-28-15-19(33-25)7-3-2-6-18-10-8-16-5-4-12-27-24(16)29-18/h8-11,13,15,20H,2-7,12,14H2,1H3,(H,27,29)(H,30,31)/t20-/m1/s1
• InChIKey: QBJMTHBYMINSGJ-HXUWFJFHSA-N
• XLogP: 5.22
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (CID 134501512) is (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.

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

The canonical SMILES for (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is COc1ccc([C@@H](CC(=O)O)c2ncc(CCCCc3ccc4c(n3)NCCC4)s2)cc1F.

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

The InChIKey is QBJMTHBYMINSGJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-32-22-11-9-17(13-21(22)26)20(14-23(30)31)25-28-15-19(33-25)7-3-2-6-18-10-8-16-5-4-12-27-24(16)29-18/h8-11,13,15,20H,2-7,12,14H2,1H3,(H,27,29)(H,30,31)/t20-/m1/s1.

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

(3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 469.58 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3-fluoro-4-methoxyphenyl)-3-[5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 134501512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).