benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate

C37H43NO3Si — CID 67151360

About benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate

benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate (PubChem CID 67151360) has the molecular formula C37H43NO3Si and a molecular weight of 577.84 g/mol. Its IUPAC name is benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
• PubChem CID: 67151360
• Molecular Formula: C37H43NO3Si
• Molecular Weight: 577.84 g/mol
• Exact Mass: 577.30
• IUPAC Name: benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
• SMILES: CC(C)[C@](NC1(c2ccccc2)c2ccccc2-c2ccccc21)(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H43NO3Si/c1-27(2)37(41-42(6,7)35(3,4)5,34(39)40-26-28-18-10-8-11-19-28)38-36(29-20-12-9-13-21-29)32-24-16-14-22-30(32)31-23-15-17-25-33(31)36/h8-25,27,38H,26H2,1-7H3/t37-/m0/s1
• InChIKey: PNZINWNUKWKHBW-QNGWXLTQSA-N
• XLogP: 8.67
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.84
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?

The IUPAC name of benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate (CID 67151360) is benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate.

What is the SMILES notation for benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?

The canonical SMILES for benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate is CC(C)[C@](NC1(c2ccccc2)c2ccccc2-c2ccccc21)(O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?

The InChIKey is PNZINWNUKWKHBW-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H43NO3Si/c1-27(2)37(41-42(6,7)35(3,4)5,34(39)40-26-28-18-10-8-11-19-28)38-36(29-20-12-9-13-21-29)32-24-16-14-22-30(32)31-23-15-17-25-33(31)36/h8-25,27,38H,26H2,1-7H3/t37-/m0/s1.

What are the key properties of benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate?

benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate has a molecular weight of 577.84 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate is sourced from PubChem (CID 67151360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).