4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid

C28H48N2O7Si2 — CID 70527695

About 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid

4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid (PubChem CID 70527695) has the molecular formula C28H48N2O7Si2 and a molecular weight of 580.87 g/mol. Its IUPAC name is 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid
• PubChem CID: 70527695
• Molecular Formula: C28H48N2O7Si2
• Molecular Weight: 580.87 g/mol
• Exact Mass: 580.30
• IUPAC Name: 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
• InChI: InChI=1S/C28H48N2O7Si2/c1-18(37-39(10,11)28(5,6)7)24-22(29(25(24)32)38(8,9)27(2,3)4)17-23(31)21(26(33)34)16-19-12-14-20(15-13-19)30(35)36/h12-15,18,21-24,31H,16-17H2,1-11H3,(H,33,34)/t18-,21?,22-,23?,24-/m1/s1
• InChIKey: QQPLJWGZJCYHAA-JGBTUKTPSA-N
• XLogP: 5.83
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.87
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid?

The IUPAC name of 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid (CID 70527695) is 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid.

What is the SMILES notation for 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid?

The canonical SMILES for 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1CC(O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.

What is the InChIKey of 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid?

The InChIKey is QQPLJWGZJCYHAA-JGBTUKTPSA-N. The full InChI is InChI=1S/C28H48N2O7Si2/c1-18(37-39(10,11)28(5,6)7)24-22(29(25(24)32)38(8,9)27(2,3)4)17-23(31)21(26(33)34)16-19-12-14-20(15-13-19)30(35)36/h12-15,18,21-24,31H,16-17H2,1-11H3,(H,33,34)/t18-,21?,22-,23?,24-/m1/s1.

What are the key properties of 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid?

4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid has a molecular weight of 580.87 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxy-2-[(4-nitrophenyl)methyl]butanoic acid is sourced from PubChem (CID 70527695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).