4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

C40H58F4N4O11 — CID 161285819

About 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate

4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (PubChem CID 161285819) has the molecular formula C40H58F4N4O11 and a molecular weight of 846.91 g/mol. Its IUPAC name is 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.

Molecular Properties

• Compound Name: 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
• PubChem CID: 161285819
• Molecular Formula: C40H58F4N4O11
• Molecular Weight: 846.91 g/mol
• Exact Mass: 846.40
• IUPAC Name: 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)NC(CC(F)F)C(=O)O.CCOC(=O)CN(Cc1ccccc1)C(=O)C(CC(F)F)NC(=O)OC(C)(C)C.CCOC(=O)CNCc1ccccc1
• InChI: InChI=1S/C20H28F2N2O5.C11H15NO2.C9H15F2NO4/c1-5-28-17(25)13-24(12-14-9-7-6-8-10-14)18(26)15(11-16(21)22)23-19(27)29-20(2,3)4;1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h6-10,15-16H,5,11-13H2,1-4H3,(H,23,27);3-7,12H,2,8-9H2,1H3;5-6H,4H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: VFRYFYANIQXNNK-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 198.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.91
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?

The IUPAC name of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate (CID 161285819) is 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate.

What is the SMILES notation for 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?

The canonical SMILES for 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is CC(C)(C)OC(=O)NC(CC(F)F)C(=O)O.CCOC(=O)CN(Cc1ccccc1)C(=O)C(CC(F)F)NC(=O)OC(C)(C)C.CCOC(=O)CNCc1ccccc1.

What is the InChIKey of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?

The InChIKey is VFRYFYANIQXNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O5.C11H15NO2.C9H15F2NO4/c1-5-28-17(25)13-24(12-14-9-7-6-8-10-14)18(26)15(11-16(21)22)23-19(27)29-20(2,3)4;1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h6-10,15-16H,5,11-13H2,1-4H3,(H,23,27);3-7,12H,2,8-9H2,1H3;5-6H,4H2,1-3H3,(H,12,15)(H,13,14).

What are the key properties of 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate?

4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate has a molecular weight of 846.91 g/mol, XLogP of 6.09, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;ethyl 2-(benzylamino)acetate;ethyl 2-[benzyl-[4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate is sourced from PubChem (CID 161285819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).