(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C23H35N3O4 — CID 153153214

About (2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 153153214) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 153153214
• Molecular Formula: C23H35N3O4
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.26
• IUPAC Name: (2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: CC(C)CC(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
• InChI: InChI=1S/C23H35N3O4/c1-15(2)12-21(27)26-20(23(28)29)9-11-30-19-13-16(14-19)5-7-18-8-6-17-4-3-10-24-22(17)25-18/h6,8,15-16,19-20H,3-5,7,9-14H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t16?,19?,20-/m0/s1
• InChIKey: WAWSBKOOGUNHII-GQOXECLESA-N
• XLogP: 3.17
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 153153214) is (2S)-2-(3-methylbutanoylamino)-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-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC(C)CC(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O.

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

The InChIKey is WAWSBKOOGUNHII-GQOXECLESA-N. The full InChI is InChI=1S/C23H35N3O4/c1-15(2)12-21(27)26-20(23(28)29)9-11-30-19-13-16(14-19)5-7-18-8-6-17-4-3-10-24-22(17)25-18/h6,8,15-16,19-20H,3-5,7,9-14H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t16?,19?,20-/m0/s1.

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

(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 417.55 g/mol, XLogP of 3.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 153153214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).