benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate

C40H51NO3Si — CID 134836354

About benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate

benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate (PubChem CID 134836354) has the molecular formula C40H51NO3Si and a molecular weight of 621.94 g/mol. Its IUPAC name is benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
• PubChem CID: 134836354
• Molecular Formula: C40H51NO3Si
• Molecular Weight: 621.94 g/mol
• Exact Mass: 621.36
• IUPAC Name: benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
• SMILES: CC(C)[Si](Oc1ccc([C@@H](CC(=O)OCc2ccccc2)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cc1)(C(C)C)C(C)C
• InChI: InChI=1S/C40H51NO3Si/c1-30(2)45(31(3)4,32(5)6)44-38-25-23-37(24-26-38)39(27-40(42)43-29-35-19-13-9-14-20-35)41(28-34-17-11-8-12-18-34)33(7)36-21-15-10-16-22-36/h8-26,30-33,39H,27-29H2,1-7H3/t33-,39+/m0/s1
• InChIKey: BXLSMGXSJOQXFM-XPNCQOHCSA-N
• XLogP: 10.68
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.94
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?

The IUPAC name of benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate (CID 134836354) is benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate.

What is the SMILES notation for benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?

The canonical SMILES for benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate is CC(C)[Si](Oc1ccc([C@@H](CC(=O)OCc2ccccc2)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cc1)(C(C)C)C(C)C.

What is the InChIKey of benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?

The InChIKey is BXLSMGXSJOQXFM-XPNCQOHCSA-N. The full InChI is InChI=1S/C40H51NO3Si/c1-30(2)45(31(3)4,32(5)6)44-38-25-23-37(24-26-38)39(27-40(42)43-29-35-19-13-9-14-20-35)41(28-34-17-11-8-12-18-34)33(7)36-21-15-10-16-22-36/h8-26,30-33,39H,27-29H2,1-7H3/t33-,39+/m0/s1.

What are the key properties of benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate?

benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate has a molecular weight of 621.94 g/mol, XLogP of 10.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate is sourced from PubChem (CID 134836354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).