ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C25H34Cl2FN4O7P — CID 15940868

About ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 15940868) has the molecular formula C25H34Cl2FN4O7P and a molecular weight of 623.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 15940868
• Molecular Formula: C25H34Cl2FN4O7P
• Molecular Weight: 623.45 g/mol
• Exact Mass: 622.15
• IUPAC Name: ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)N[C@@H](C)C(=O)OCC
• InChI: InChI=1S/C25H34Cl2FN4O7P/c1-7-37-24(34)14(5)31-40(36,32-15(6)25(35)38-8-2)12-29-23-20(27)21(19(26)22(28)30-23)39-16-9-10-18(33)17(11-16)13(3)4/h9-11,13-15,33H,7-8,12H2,1-6H3,(H,29,30)(H2,31,32,36)/t14-,15-/m0/s1
• InChIKey: OYECPRRWWITUEX-GJZGRUSLSA-N
• XLogP: 5.79
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 15940868) is ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CNc1nc(F)c(Cl)c(Oc2ccc(O)c(C(C)C)c2)c1Cl)N[C@@H](C)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is OYECPRRWWITUEX-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H34Cl2FN4O7P/c1-7-37-24(34)14(5)31-40(36,32-15(6)25(35)38-8-2)12-29-23-20(27)21(19(26)22(28)30-23)39-16-9-10-18(33)17(11-16)13(3)4/h9-11,13-15,33H,7-8,12H2,1-6H3,(H,29,30)(H2,31,32,36)/t14-,15-/m0/s1.

What are the key properties of ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 623.45 g/mol, XLogP of 5.79, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 15940868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).