tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate

C31H48FNO3Si — CID 135064651

About tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate

tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate (PubChem CID 135064651) has the molecular formula C31H48FNO3Si and a molecular weight of 529.81 g/mol. Its IUPAC name is tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate
• PubChem CID: 135064651
• Molecular Formula: C31H48FNO3Si
• Molecular Weight: 529.81 g/mol
• Exact Mass: 529.34
• IUPAC Name: tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate
• SMILES: C[C@@H](c1ccccc1)N(Cc1ccccc1)C(CCCO[Si](C)(C)C(C)(C)C)[C@H](F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H48FNO3Si/c1-24(26-19-14-11-15-20-26)33(23-25-17-12-10-13-18-25)27(28(32)29(34)36-30(2,3)4)21-16-22-35-37(8,9)31(5,6)7/h10-15,17-20,24,27-28H,16,21-23H2,1-9H3/t24-,27?,28-/m0/s1
• InChIKey: GYELWRQKXZSYKS-VVENGHIQSA-N
• XLogP: 8.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.81
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate?

The IUPAC name of tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate (CID 135064651) is tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate.

What is the SMILES notation for tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate?

The canonical SMILES for tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)C(CCCO[Si](C)(C)C(C)(C)C)[C@H](F)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate?

The InChIKey is GYELWRQKXZSYKS-VVENGHIQSA-N. The full InChI is InChI=1S/C31H48FNO3Si/c1-24(26-19-14-11-15-20-26)33(23-25-17-12-10-13-18-25)27(28(32)29(34)36-30(2,3)4)21-16-22-35-37(8,9)31(5,6)7/h10-15,17-20,24,27-28H,16,21-23H2,1-9H3/t24-,27?,28-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate?

tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate has a molecular weight of 529.81 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-6-[tert-butyl(dimethyl)silyl]oxy-2-fluorohexanoate is sourced from PubChem (CID 135064651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).