2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C30H40N2O5SSi — CID 70348111

About 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 70348111) has the molecular formula C30H40N2O5SSi and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 70348111
• Molecular Formula: C30H40N2O5SSi
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.24
• IUPAC Name: 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc(C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)cc1
• InChI: InChI=1S/C30H40N2O5SSi/c1-21-26(29(34)35)31-25(38-21)20-32(19-11-14-22-12-9-8-10-13-22)28(33)27(37-39(6,7)30(2,3)4)23-15-17-24(36-5)18-16-23/h8-10,12-13,15-18,27H,11,14,19-20H2,1-7H3,(H,34,35)
• InChIKey: LHAXKTZAPFPKOJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 70348111) is 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is COc1ccc(C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)O)c(C)s2)cc1.

What is the InChIKey of 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is LHAXKTZAPFPKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5SSi/c1-21-26(29(34)35)31-25(38-21)20-32(19-11-14-22-12-9-8-10-13-22)28(33)27(37-39(6,7)30(2,3)4)23-15-17-24(36-5)18-16-23/h8-10,12-13,15-18,27H,11,14,19-20H2,1-7H3,(H,34,35).

What are the key properties of 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid?

2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 568.81 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)acetyl]-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70348111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).