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

C24H36N4O7S — CID 146462194

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

(2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462194) has the molecular formula C24H36N4O7S and a molecular weight of 524.64 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462194
• Molecular Formula: C24H36N4O7S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.23
• IUPAC Name: (2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: CC1(OC(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CN(S(C)(=O)=O)C1
• InChI: InChI=1S/C24H36N4O7S/c1-24(14-28(15-24)36(2,32)33)35-23(31)27-20(22(29)30)9-11-34-19-12-16(13-19)5-7-18-8-6-17-4-3-10-25-21(17)26-18/h6,8,16,19-20H,3-5,7,9-15H2,1-2H3,(H,25,26)(H,27,31)(H,29,30)/t16?,19?,20-/m0/s1
• InChIKey: XLSNKSXZWLIFOR-GQOXECLESA-N
• XLogP: 1.77
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462194) is (2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-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-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC1(OC(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)CN(S(C)(=O)=O)C1.

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

The InChIKey is XLSNKSXZWLIFOR-GQOXECLESA-N. The full InChI is InChI=1S/C24H36N4O7S/c1-24(14-28(15-24)36(2,32)33)35-23(31)27-20(22(29)30)9-11-34-19-12-16(13-19)5-7-18-8-6-17-4-3-10-25-21(17)26-18/h6,8,16,19-20H,3-5,7,9-15H2,1-2H3,(H,25,26)(H,27,31)(H,29,30)/t16?,19?,20-/m0/s1.

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

(2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 524.64 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).