2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid

C31H33F3N3O7P — CID 166946259

About 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid (PubChem CID 166946259) has the molecular formula C31H33F3N3O7P and a molecular weight of 647.59 g/mol. Its IUPAC name is 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid
• PubChem CID: 166946259
• Molecular Formula: C31H33F3N3O7P
• Molecular Weight: 647.59 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid
• SMILES: C[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C31H33F3N3O7P/c1-18(28(40)35-15-27(38)39)37-45(41,29(2,3)4)44-21-10-12-24-26(14-21)43-25-13-20(36-17-30(32,33)34)9-11-23(25)31(24)22-8-6-5-7-19(22)16-42-31/h5-14,18,36H,15-17H2,1-4H3,(H,35,40)(H,37,41)(H,38,39)/t18-,31?,45?/m0/s1
• InChIKey: DTGWHJLMZIOFHA-MAURCBKTSA-N
• XLogP: 6.14
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.59
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
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 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid (CID 166946259) is 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid is C[C@H](NP(=O)(Oc1ccc2c(c1)Oc1cc(NCC(F)(F)F)ccc1C21OCc2ccccc21)C(C)(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid?

The InChIKey is DTGWHJLMZIOFHA-MAURCBKTSA-N. The full InChI is InChI=1S/C31H33F3N3O7P/c1-18(28(40)35-15-27(38)39)37-45(41,29(2,3)4)44-21-10-12-24-26(14-21)43-25-13-20(36-17-30(32,33)34)9-11-23(25)31(24)22-8-6-5-7-19(22)16-42-31/h5-14,18,36H,15-17H2,1-4H3,(H,35,40)(H,37,41)(H,38,39)/t18-,31?,45?/m0/s1.

What are the key properties of 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid?

2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid has a molecular weight of 647.59 g/mol, XLogP of 6.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[tert-butyl-[6'-(2,2,2-trifluoroethylamino)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxyphosphoryl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 166946259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).