ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C20H24F6N2O7 — CID 40879570

About ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 40879570) has the molecular formula C20H24F6N2O7 and a molecular weight of 518.41 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• PubChem CID: 40879570
• Molecular Formula: C20H24F6N2O7
• Molecular Weight: 518.41 g/mol
• Exact Mass: 518.15
• IUPAC Name: ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
• SMILES: CCOC(=O)[C@@](NC(=O)CC)(Nc1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)C(F)(F)F
• InChI: InChI=1S/C20H24F6N2O7/c1-5-14(29)28-18(20(24,25)26,16(31)35-7-3)27-12-10-11(8-9-13(12)33-4)17(32,19(21,22)23)15(30)34-6-2/h8-10,27,32H,5-7H2,1-4H3,(H,28,29)/t17-,18-/m0/s1
• InChIKey: MWMVTQIFILMRRN-ROUUACIJSA-N
• XLogP: 2.77
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The IUPAC name of ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 40879570) is ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

What is the SMILES notation for ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The canonical SMILES for ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@@](NC(=O)CC)(Nc1cc([C@](O)(C(=O)OCC)C(F)(F)F)ccc1OC)C(F)(F)F.

What is the InChIKey of ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

The InChIKey is MWMVTQIFILMRRN-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24F6N2O7/c1-5-14(29)28-18(20(24,25)26,16(31)35-7-3)27-12-10-11(8-9-13(12)33-4)17(32,19(21,22)23)15(30)34-6-2/h8-10,27,32H,5-7H2,1-4H3,(H,28,29)/t17-,18-/m0/s1.

What are the key properties of ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate?

ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 518.41 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[3-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-4-methoxyphenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 40879570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).