3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid

C28H39NO5S — CID 11852233

About 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid

3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid (PubChem CID 11852233) has the molecular formula C28H39NO5S and a molecular weight of 501.69 g/mol. Its IUPAC name is 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid
• PubChem CID: 11852233
• Molecular Formula: C28H39NO5S
• Molecular Weight: 501.69 g/mol
• Exact Mass: 501.25
• IUPAC Name: 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid
• SMILES: Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCC(=O)O
• InChI: InChI=1S/C28H39NO5S/c1-17-12-20(13-18(2)26(17)34-16-21(30)15-29-11-9-25(32)33)6-7-24(31)27-22-8-10-28(4,5)14-23(22)19(3)35-27/h12-13,21,29-30H,6-11,14-16H2,1-5H3,(H,32,33)
• InChIKey: CRGMVMWZYJXJFT-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
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 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid (CID 11852233) is 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid is Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCC(=O)O.

What is the InChIKey of 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid?

The InChIKey is CRGMVMWZYJXJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5S/c1-17-12-20(13-18(2)26(17)34-16-21(30)15-29-11-9-25(32)33)6-7-24(31)27-22-8-10-28(4,5)14-23(22)19(3)35-27/h12-13,21,29-30H,6-11,14-16H2,1-5H3,(H,32,33).

What are the key properties of 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid?

3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid has a molecular weight of 501.69 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2,6-dimethyl-4-[3-oxo-3-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propyl]phenoxy]-2-hydroxypropyl]amino]propanoic acid is sourced from PubChem (CID 11852233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).