6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione

C29H39NO4S — CID 91895587

About 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione

6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione (PubChem CID 91895587) has the molecular formula C29H39NO4S and a molecular weight of 497.70 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione
• PubChem CID: 91895587
• Molecular Formula: C29H39NO4S
• Molecular Weight: 497.70 g/mol
• Exact Mass: 497.26
• IUPAC Name: 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione
• SMILES: Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO
• InChI: InChI=1S/C29H39NO4S/c1-18(2)15-29(12-11-20-7-9-22(30)10-8-20)16-24(32)26(27(33)34-29)35-25-13-19(3)21(17-31)14-23(25)28(4,5)6/h7-10,13-14,18,26,31H,11-12,15-17,30H2,1-6H3
• InChIKey: TZRNUGZQSVMZOU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione?

The IUPAC name of 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione (CID 91895587) is 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione.

What is the SMILES notation for 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione?

The canonical SMILES for 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1CO.

What is the InChIKey of 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione?

The InChIKey is TZRNUGZQSVMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-18(2)15-29(12-11-20-7-9-22(30)10-8-20)16-24(32)26(27(33)34-29)35-25-13-19(3)21(17-31)14-23(25)28(4,5)6/h7-10,13-14,18,26,31H,11-12,15-17,30H2,1-6H3.

What are the key properties of 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione?

6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione has a molecular weight of 497.70 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-methylpropyl)oxane-2,4-dione is sourced from PubChem (CID 91895587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).