3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid

C27H37NO5S — CID 21414164

About 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid

3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid (PubChem CID 21414164) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid
• PubChem CID: 21414164
• Molecular Formula: C27H37NO5S
• Molecular Weight: 487.66 g/mol
• Exact Mass: 487.24
• IUPAC Name: 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid
• SMILES: CC(C)(C)c1cc(CN2C(=O)C3C4CC(SCCC(=O)O)C(C4)C3C2=O)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C27H37NO5S/c1-26(2,3)17-9-14(10-18(23(17)31)27(4,5)6)13-28-24(32)21-15-11-16(22(21)25(28)33)19(12-15)34-8-7-20(29)30/h9-10,15-16,19,21-22,31H,7-8,11-13H2,1-6H3,(H,29,30)
• InChIKey: GJZHHYNTJNATHZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid?

The IUPAC name of 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid (CID 21414164) is 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid?

The canonical SMILES for 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid is CC(C)(C)c1cc(CN2C(=O)C3C4CC(SCCC(=O)O)C(C4)C3C2=O)cc(C(C)(C)C)c1O.

What is the InChIKey of 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid?

The InChIKey is GJZHHYNTJNATHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-26(2,3)17-9-14(10-18(23(17)31)27(4,5)6)13-28-24(32)21-15-11-16(22(21)25(28)33)19(12-15)34-8-7-20(29)30/h9-10,15-16,19,21-22,31H,7-8,11-13H2,1-6H3,(H,29,30).

What are the key properties of 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid?

3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid has a molecular weight of 487.66 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 21414164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).