(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

C29H40FN3O6Si — CID 142386712

About (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 142386712) has the molecular formula C29H40FN3O6Si and a molecular weight of 573.74 g/mol. Its IUPAC name is (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 142386712
• Molecular Formula: C29H40FN3O6Si
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.27
• IUPAC Name: (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]3C(=O)O)c(F)cn2)cc1
• InChI: InChI=1S/C29H40FN3O6Si/c1-28(2,3)39-27(37)32(17-18-10-12-20(38-7)13-11-18)23-15-19(22(30)16-31-23)14-21-24(26(35)36)33(25(21)34)40(8,9)29(4,5)6/h10-13,15-16,21,24H,14,17H2,1-9H3,(H,35,36)/t21-,24+/m1/s1
• InChIKey: FTIJAJPLKLXYAU-QPPBQGQZSA-N
• XLogP: 5.63
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 142386712) is (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]3C(=O)O)c(F)cn2)cc1.

What is the InChIKey of (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is FTIJAJPLKLXYAU-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H40FN3O6Si/c1-28(2,3)39-27(37)32(17-18-10-12-20(38-7)13-11-18)23-15-19(22(30)16-31-23)14-21-24(26(35)36)33(25(21)34)40(8,9)29(4,5)6/h10-13,15-16,21,24H,14,17H2,1-9H3,(H,35,36)/t21-,24+/m1/s1.

What are the key properties of (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?

(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 573.74 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[5-fluoro-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 142386712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).