propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

C19H19F5NO5P — CID 163830572

About propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 163830572) has the molecular formula C19H19F5NO5P and a molecular weight of 467.33 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 163830572
• Molecular Formula: C19H19F5NO5P
• Molecular Weight: 467.33 g/mol
• Exact Mass: 467.09
• IUPAC Name: propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N(C)[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C19H19F5NO5P/c1-10(2)28-19(26)11(3)25(4)31(27,29-12-8-6-5-7-9-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h5-11H,1-4H3/t11-,31-/m0/s1
• InChIKey: ODHOZBKGAZCDLI-JTZKDVPQSA-N
• XLogP: 5.22
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.33
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 163830572) is propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N(C)[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ODHOZBKGAZCDLI-JTZKDVPQSA-N. The full InChI is InChI=1S/C19H19F5NO5P/c1-10(2)28-19(26)11(3)25(4)31(27,29-12-8-6-5-7-9-12)30-18-16(23)14(21)13(20)15(22)17(18)24/h5-11H,1-4H3/t11-,31-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 467.33 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163830572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).