2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid

C24H39NO5Si — CID 70067902

About 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid

2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid (PubChem CID 70067902) has the molecular formula C24H39NO5Si and a molecular weight of 449.66 g/mol. Its IUPAC name is 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid
• PubChem CID: 70067902
• Molecular Formula: C24H39NO5Si
• Molecular Weight: 449.66 g/mol
• Exact Mass: 449.26
• IUPAC Name: 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O
• InChI: InChI=1S/C24H39NO5Si/c1-23(2,3)29-22(28)25-19(14-16-12-10-9-11-13-16)20(17-15-18(17)21(26)27)30-31(7,8)24(4,5)6/h9-13,17-20H,14-15H2,1-8H3,(H,25,28)(H,26,27)
• InChIKey: AHVAVQKPAYKURN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.66
LogP ≤ 5	5.23
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 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid (CID 70067902) is 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)C1CC1C(=O)O.

What is the InChIKey of 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid?

The InChIKey is AHVAVQKPAYKURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5Si/c1-23(2,3)29-22(28)25-19(14-16-12-10-9-11-13-16)20(17-15-18(17)21(26)27)30-31(7,8)24(4,5)6/h9-13,17-20H,14-15H2,1-8H3,(H,25,28)(H,26,27).

What are the key properties of 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid?

2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid has a molecular weight of 449.66 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).