benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C30H43NO5Si — CID 11983778

About benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 11983778) has the molecular formula C30H43NO5Si and a molecular weight of 525.76 g/mol. Its IUPAC name is benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
• PubChem CID: 11983778
• Molecular Formula: C30H43NO5Si
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.29
• IUPAC Name: benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
• SMILES: C=C(Cc1ccccc1O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H43NO5Si/c1-22(19-24-17-13-14-18-26(24)36-37(8,9)30(5,6)7)20-25(31-28(33)35-29(2,3)4)27(32)34-21-23-15-11-10-12-16-23/h10-18,25H,1,19-21H2,2-9H3,(H,31,33)/t25-/m0/s1
• InChIKey: NBKSYWQQCMWVAE-VWLOTQADSA-N
• XLogP: 7.20
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

The IUPAC name of benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 11983778) is benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

What is the SMILES notation for benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

The canonical SMILES for benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(Cc1ccccc1O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

The InChIKey is NBKSYWQQCMWVAE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H43NO5Si/c1-22(19-24-17-13-14-18-26(24)36-37(8,9)30(5,6)7)20-25(31-28(33)35-29(2,3)4)27(32)34-21-23-15-11-10-12-16-23/h10-18,25H,1,19-21H2,2-9H3,(H,31,33)/t25-/m0/s1.

What are the key properties of benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?

benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 525.76 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 11983778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).