butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate

C30H45N3O4Si — CID 66855976

About butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate (PubChem CID 66855976) has the molecular formula C30H45N3O4Si and a molecular weight of 539.79 g/mol. Its IUPAC name is butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate
• PubChem CID: 66855976
• Molecular Formula: C30H45N3O4Si
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.32
• IUPAC Name: butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
• InChI: InChI=1S/C30H45N3O4Si/c1-5-6-23-36-29(35)33-21-19-32(20-22-33)28(34)27(31)18-13-24-37-38(30(2,3)4,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,27H,5-6,13,18-24,31H2,1-4H3/t27-/m0/s1
• InChIKey: GPEXTHVTHTXWTO-MHZLTWQESA-N
• XLogP: 3.75
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate (CID 66855976) is butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.

What is the InChIKey of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate?

The InChIKey is GPEXTHVTHTXWTO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H45N3O4Si/c1-5-6-23-36-29(35)33-21-19-32(20-22-33)28(34)27(31)18-13-24-37-38(30(2,3)4,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,27H,5-6,13,18-24,31H2,1-4H3/t27-/m0/s1.

What are the key properties of butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate has a molecular weight of 539.79 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-amino-5-[tert-butyl(diphenyl)silyl]oxypentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66855976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).