ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate

C32H49N2O7P — CID 11999077

About ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate (PubChem CID 11999077) has the molecular formula C32H49N2O7P and a molecular weight of 604.73 g/mol. Its IUPAC name is ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 11999077
• Molecular Formula: C32H49N2O7P
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.33
• IUPAC Name: ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1C)NC(C)(C)C(=O)OCC
• InChI: InChI=1S/C32H49N2O7P/c1-12-39-29(36)31(8,9)33-42(38,34-32(10,11)30(37)40-13-2)19-41-28-16-21(5)26(22(6)23(28)7)18-24-14-15-27(35)25(17-24)20(3)4/h14-17,20,35H,12-13,18-19H2,1-11H3,(H2,33,34,38)
• InChIKey: VHTMYVMMGXWOGW-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate (CID 11999077) is ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1C)NC(C)(C)C(=O)OCC.

What is the InChIKey of ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is VHTMYVMMGXWOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N2O7P/c1-12-39-29(36)31(8,9)33-42(38,34-32(10,11)30(37)40-13-2)19-41-28-16-21(5)26(22(6)23(28)7)18-24-14-15-27(35)25(17-24)20(3)4/h14-17,20,35H,12-13,18-19H2,1-11H3,(H2,33,34,38).

What are the key properties of ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate?

ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 604.73 g/mol, XLogP of 6.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,3,5-trimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 11999077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).