2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid

C33H47NO6Si — CID 66861613

About 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid

2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 66861613) has the molecular formula C33H47NO6Si and a molecular weight of 581.83 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid
• PubChem CID: 66861613
• Molecular Formula: C33H47NO6Si
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.32
• IUPAC Name: 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid
• SMILES: COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)Cc2ncc(C(C)C(=O)O)o2)cc(OC)c1C
• InChI: InChI=1S/C33H47NO6Si/c1-22-27(37-6)18-26(19-28(22)38-7)31(40-41(8,9)33(3,4)5)25(17-13-16-24-14-11-10-12-15-24)20-30-34-21-29(39-30)23(2)32(35)36/h10-12,14-15,18-19,21,23,25,31H,13,16-17,20H2,1-9H3,(H,35,36)/t23?,25-,31-/m0/s1
• InChIKey: ICFAGFUMHPWOJS-JMMUWUTDSA-N
• XLogP: 8.13
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	8.13
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-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid?

The IUPAC name of 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid (CID 66861613) is 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid.

What is the SMILES notation for 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid?

The canonical SMILES for 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid is COc1cc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCc2ccccc2)Cc2ncc(C(C)C(=O)O)o2)cc(OC)c1C.

What is the InChIKey of 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid?

The InChIKey is ICFAGFUMHPWOJS-JMMUWUTDSA-N. The full InChI is InChI=1S/C33H47NO6Si/c1-22-27(37-6)18-26(19-28(22)38-7)31(40-41(8,9)33(3,4)5)25(17-13-16-24-14-11-10-12-15-24)20-30-34-21-29(39-30)23(2)32(35)36/h10-12,14-15,18-19,21,23,25,31H,13,16-17,20H2,1-9H3,(H,35,36)/t23?,25-,31-/m0/s1.

What are the key properties of 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid?

2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 581.83 g/mol, XLogP of 8.13, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 66861613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).