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

C24H31FN4O3 — CID 134500120

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

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid (PubChem CID 134500120) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
• PubChem CID: 134500120
• Molecular Formula: C24H31FN4O3
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.24
• IUPAC Name: (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)NC2CN(CCCc3ccc4c(n3)NCCC4)C2)cc1F
• InChI: InChI=1S/C24H31FN4O3/c1-32-22-9-7-17(12-20(22)25)21(13-23(30)31)27-19-14-29(15-19)11-3-5-18-8-6-16-4-2-10-26-24(16)28-18/h6-9,12,19,21,27H,2-5,10-11,13-15H2,1H3,(H,26,28)(H,30,31)/t21-/m0/s1
• InChIKey: XFJGHQRAGSOVAO-NRFANRHFSA-N
• XLogP: 3.01
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid (CID 134500120) is (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid is COc1ccc([C@H](CC(=O)O)NC2CN(CCCc3ccc4c(n3)NCCC4)C2)cc1F.

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

The InChIKey is XFJGHQRAGSOVAO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-32-22-9-7-17(12-20(22)25)21(13-23(30)31)27-19-14-29(15-19)11-3-5-18-8-6-16-4-2-10-26-24(16)28-18/h6-9,12,19,21,27H,2-5,10-11,13-15H2,1H3,(H,26,28)(H,30,31)/t21-/m0/s1.

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

(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid has a molecular weight of 442.54 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 134500120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).