(2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

C23H34N4O5 — CID 146208965

About (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid

(2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (PubChem CID 146208965) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• PubChem CID: 146208965
• Molecular Formula: C23H34N4O5
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.25
• IUPAC Name: (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
• SMILES: O=C(N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCOCC1
• InChI: InChI=1S/C23H34N4O5/c28-22(17-6-11-31-12-7-17)26-20(23(29)30)5-10-27-14-19(15-27)32-13-8-18-4-3-16-2-1-9-24-21(16)25-18/h3-4,17,19-20H,1-2,5-15H2,(H,24,25)(H,26,28)(H,29,30)/t20-/m0/s1
• InChIKey: HQWIYILXIYLNGH-FQEVSTJZSA-N
• XLogP: 1.07
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The IUPAC name of (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid (CID 146208965) is (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid.

What is the SMILES notation for (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The canonical SMILES for (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CC(OCCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCOCC1.

What is the InChIKey of (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

The InChIKey is HQWIYILXIYLNGH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O5/c28-22(17-6-11-31-12-7-17)26-20(23(29)30)5-10-27-14-19(15-27)32-13-8-18-4-3-16-2-1-9-24-21(16)25-18/h3-4,17,19-20H,1-2,5-15H2,(H,24,25)(H,26,28)(H,29,30)/t20-/m0/s1.

What are the key properties of (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid?

(2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid has a molecular weight of 446.55 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(oxane-4-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid is sourced from PubChem (CID 146208965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).