butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

C27H44N3O8P — CID 87455666

About butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 87455666) has the molecular formula C27H44N3O8P and a molecular weight of 569.64 g/mol. Its IUPAC name is butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 87455666
• Molecular Formula: C27H44N3O8P
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.29
• IUPAC Name: butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(P(=O)(OCC)OCC)cc2)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H44N3O8P/c1-7-10-19-35-26(33)30-17-15-29(16-18-30)24(31)23(28-25(32)38-27(4,5)6)20-21-11-13-22(14-12-21)39(34,36-8-2)37-9-3/h11-14,23H,7-10,15-20H2,1-6H3,(H,28,32)/t23-/m0/s1
• InChIKey: QWNWPSZBWWCXEZ-QHCPKHFHSA-N
• XLogP: 4.09
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (CID 87455666) is butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(P(=O)(OCC)OCC)cc2)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?

The InChIKey is QWNWPSZBWWCXEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H44N3O8P/c1-7-10-19-35-26(33)30-17-15-29(16-18-30)24(31)23(28-25(32)38-27(4,5)6)20-21-11-13-22(14-12-21)39(34,36-8-2)37-9-3/h11-14,23H,7-10,15-20H2,1-6H3,(H,28,32)/t23-/m0/s1.

What are the key properties of butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 569.64 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 87455666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).