(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane

C24H32N4O4S — CID 160791859

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane

(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane (PubChem CID 160791859) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
• PubChem CID: 160791859
• Molecular Formula: C24H32N4O4S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.21
• IUPAC Name: (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
• SMILES: COc1ccc([C@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)NCCC4)C2=O)cn1.S
• InChI: InChI=1S/C24H30N4O4.H2S/c1-32-21-11-9-17(14-26-21)20(13-22(29)30)28-15-18(24(28)31)5-2-3-7-19-10-8-16-6-4-12-25-23(16)27-19;/h8-11,14,18,20H,2-7,12-13,15H2,1H3,(H,25,27)(H,29,30);1H2/t18?,20-;/m0./s1
• InChIKey: SBXULGCHMAGONM-PTTASYIOSA-N
• XLogP: 3.34
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?

The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane (CID 160791859) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane.

What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?

The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane is COc1ccc([C@H](CC(=O)O)N2CC(CCCCc3ccc4c(n3)NCCC4)C2=O)cn1.S.

What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?

The InChIKey is SBXULGCHMAGONM-PTTASYIOSA-N. The full InChI is InChI=1S/C24H30N4O4.H2S/c1-32-21-11-9-17(14-26-21)20(13-22(29)30)28-15-18(24(28)31)5-2-3-7-19-10-8-16-6-4-12-25-23(16)27-19;/h8-11,14,18,20H,2-7,12-13,15H2,1H3,(H,25,27)(H,29,30);1H2/t18?,20-;/m0./s1.

What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane?

(3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane has a molecular weight of 472.61 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane is sourced from PubChem (CID 160791859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).