2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid

C19H34N2O5SSi — CID 175572842

About 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid

2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175572842) has the molecular formula C19H34N2O5SSi and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175572842
• Molecular Formula: C19H34N2O5SSi
• Molecular Weight: 430.64 g/mol
• Exact Mass: 430.20
• IUPAC Name: 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CCCCO[Si](C)(C)C(C)(C)C)c1nc(C(=O)O)cs1
• InChI: InChI=1S/C19H34N2O5SSi/c1-18(2,3)26-17(24)21(16-20-14(13-27-16)15(22)23)11-9-10-12-25-28(7,8)19(4,5)6/h13H,9-12H2,1-8H3,(H,22,23)
• InChIKey: QOEHBAZCUWZQGA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid (CID 175572842) is 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)N(CCCCO[Si](C)(C)C(C)(C)C)c1nc(C(=O)O)cs1.

What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is QOEHBAZCUWZQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5SSi/c1-18(2,3)26-17(24)21(16-20-14(13-27-16)15(22)23)11-9-10-12-25-28(7,8)19(4,5)6/h13H,9-12H2,1-8H3,(H,22,23).

What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid?

2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 430.64 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[tert-butyl(dimethyl)silyl]oxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175572842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).