4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

C22H42N2O6Si — CID 175150377

About 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175150377) has the molecular formula C22H42N2O6Si and a molecular weight of 458.67 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175150377
• Molecular Formula: C22H42N2O6Si
• Molecular Weight: 458.67 g/mol
• Exact Mass: 458.28
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(=O)O)C(C)(C)C
• InChI: InChI=1S/C22H42N2O6Si/c1-20(2,3)16(23-19(28)29-21(4,5)6)17(25)24-13-14(12-15(24)18(26)27)30-31(10,11)22(7,8)9/h14-16H,12-13H2,1-11H3,(H,23,28)(H,26,27)/t14?,15?,16-/m1/s1
• InChIKey: YKKQRYJMEISPCG-UYSNPLJNSA-N
• XLogP: 4.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (CID 175150377) is 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC(O[Si](C)(C)C(C)(C)C)CC1C(=O)O)C(C)(C)C.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YKKQRYJMEISPCG-UYSNPLJNSA-N. The full InChI is InChI=1S/C22H42N2O6Si/c1-20(2,3)16(23-19(28)29-21(4,5)6)17(25)24-13-14(12-15(24)18(26)27)30-31(10,11)22(7,8)9/h14-16H,12-13H2,1-11H3,(H,23,28)(H,26,27)/t14?,15?,16-/m1/s1.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 458.67 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175150377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).