3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid

C26H41N3O7Si — CID 68601652

About 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid

3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 68601652) has the molecular formula C26H41N3O7Si and a molecular weight of 535.71 g/mol. Its IUPAC name is 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 68601652
• Molecular Formula: C26H41N3O7Si
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.27
• IUPAC Name: 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC2C(=O)N([Si](C)(C)C(C)(C)C)C2C(=O)O)ccn1
• InChI: InChI=1S/C26H41N3O7Si/c1-24(2,3)35-22(33)28(23(34)36-25(4,5)6)18-15-16(12-13-27-18)14-17-19(21(31)32)29(20(17)30)37(10,11)26(7,8)9/h12-13,15,17,19H,14H2,1-11H3,(H,31,32)
• InChIKey: NGFPJGCOTJXEKD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 126.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid (CID 68601652) is 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC2C(=O)N([Si](C)(C)C(C)(C)C)C2C(=O)O)ccn1.

What is the InChIKey of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is NGFPJGCOTJXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7Si/c1-24(2,3)35-22(33)28(23(34)36-25(4,5)6)18-15-16(12-13-27-18)14-17-19(21(31)32)29(20(17)30)37(10,11)26(7,8)9/h12-13,15,17,19H,14H2,1-11H3,(H,31,32).

What are the key properties of 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid?

3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 535.71 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 68601652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).