propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

C27H34N5O6P — CID 167308279

About propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 167308279) has the molecular formula C27H34N5O6P and a molecular weight of 555.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 167308279
• Molecular Formula: C27H34N5O6P
• Molecular Weight: 555.57 g/mol
• Exact Mass: 555.22
• IUPAC Name: propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CCOP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C27H34N5O6P/c1-5-35-17-23-30-24-25(21-13-9-10-14-22(21)29-26(24)28)32(23)15-16-36-39(34,38-20-11-7-6-8-12-20)31-19(4)27(33)37-18(2)3/h6-14,18-19H,5,15-17H2,1-4H3,(H2,28,29)(H,31,34)/t19-,39?/m0/s1
• InChIKey: ZDIVJDKVLOETFU-UGMFIPNESA-N
• XLogP: 4.84
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 167308279) is propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is CCOCc1nc2c(N)nc3ccccc3c2n1CCOP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZDIVJDKVLOETFU-UGMFIPNESA-N. The full InChI is InChI=1S/C27H34N5O6P/c1-5-35-17-23-30-24-25(21-13-9-10-14-22(21)29-26(24)28)32(23)15-16-36-39(34,38-20-11-7-6-8-12-20)31-19(4)27(33)37-18(2)3/h6-14,18-19H,5,15-17H2,1-4H3,(H2,28,29)(H,31,34)/t19-,39?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 555.57 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 167308279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).