(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C28H34FN3O5 — CID 146462490

About (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462490) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462490
• Molecular Formula: C28H34FN3O5
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.25
• IUPAC Name: (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCc2cc(F)ccc2O1
• InChI: InChI=1S/C28H34FN3O5/c29-20-6-10-24-19(16-20)5-9-25(37-24)27(33)32-23(28(34)35)11-13-36-22-14-17(15-22)3-7-21-8-4-18-2-1-12-30-26(18)31-21/h4,6,8,10,16-17,22-23,25H,1-3,5,7,9,11-15H2,(H,30,31)(H,32,33)(H,34,35)/t17?,22?,23-,25?/m0/s1
• InChIKey: HIQITQYDWSYZLO-KLERVFELSA-N
• XLogP: 3.66
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462490) is (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCc2cc(F)ccc2O1.

What is the InChIKey of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is HIQITQYDWSYZLO-KLERVFELSA-N. The full InChI is InChI=1S/C28H34FN3O5/c29-20-6-10-24-19(16-20)5-9-25(37-24)27(33)32-23(28(34)35)11-13-36-22-14-17(15-22)3-7-21-8-4-18-2-1-12-30-26(18)31-21/h4,6,8,10,16-17,22-23,25H,1-3,5,7,9,11-15H2,(H,30,31)(H,32,33)(H,34,35)/t17?,22?,23-,25?/m0/s1.

What are the key properties of (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 511.59 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-fluoro-3,4-dihydro-2H-chromene-2-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).