3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H32BrNO5Si — CID 44630955

About 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 44630955) has the molecular formula C20H32BrNO5Si and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 44630955
• Molecular Formula: C20H32BrNO5Si
• Molecular Weight: 474.47 g/mol
• Exact Mass: 473.12
• IUPAC Name: 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)c1cccc(Br)c1
• InChI: InChI=1S/C20H32BrNO5Si/c1-19(2,3)26-18(25)22-15(17(23)24)16(13-10-9-11-14(21)12-13)27-28(7,8)20(4,5)6/h9-12,15-16H,1-8H3,(H,22,25)(H,23,24)
• InChIKey: HVCSZEPMMFJGAG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 44630955) is 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)c1cccc(Br)c1.

What is the InChIKey of 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is HVCSZEPMMFJGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrNO5Si/c1-19(2,3)26-18(25)22-15(17(23)24)16(13-10-9-11-14(21)12-13)27-28(7,8)20(4,5)6/h9-12,15-16H,1-8H3,(H,22,25)(H,23,24).

What are the key properties of 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 474.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 44630955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).