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

C31H47N2O7P — CID 25150599

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

ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate (PubChem CID 25150599) has the molecular formula C31H47N2O7P and a molecular weight of 590.70 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]-3,5-dimethylphenoxy]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]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 25150599
• Molecular Formula: C31H47N2O7P
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.31
• IUPAC Name: ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]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)c1)NC(C)(C)C(=O)OCC
• InChI: InChI=1S/C31H47N2O7P/c1-11-38-28(35)30(7,8)32-41(37,33-31(9,10)29(36)39-12-2)19-40-24-15-21(5)26(22(6)16-24)18-23-13-14-27(34)25(17-23)20(3)4/h13-17,20,34H,11-12,18-19H2,1-10H3,(H2,32,33,37)
• InChIKey: RTJSKSKYEGXICM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.12
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]-3,5-dimethylphenoxy]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]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate (CID 25150599) is ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]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]-3,5-dimethylphenoxy]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]-3,5-dimethylphenoxy]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)c1)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]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is RTJSKSKYEGXICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N2O7P/c1-11-38-28(35)30(7,8)32-41(37,33-31(9,10)29(36)39-12-2)19-40-24-15-21(5)26(22(6)16-24)18-23-13-14-27(34)25(17-23)20(3)4/h13-17,20,34H,11-12,18-19H2,1-10H3,(H2,32,33,37).

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]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate?

ethyl 2-[[[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 590.70 g/mol, XLogP of 6.12, 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]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 25150599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).