[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

C₁₉H₁₉FN₂O₄ — CID 7571934

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (PubChem CID 7571934) has the molecular formula C₁₉H₁₉FN₂O₄ and a molecular weight of 358.37 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
• PubChem CID: 7571934
• Molecular Formula: C₁₉H₁₉FN₂O₄
• Molecular Weight: 358.37 g/mol
• Exact Mass: 358.13
• IUPAC Name: [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
• SMILES: C[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C19H19FN2O4/c1-12(21-18(24)14-6-4-3-5-7-14)19(25)26-13(2)17(23)22-16-10-8-15(20)9-11-16/h3-13H,1-2H3,(H,21,24)(H,22,23)/t12-,13-/m0/s1
• InChIKey: BHSPMPOLUCUMTP-STQMWFEESA-N
• XLogP: 2.51
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.37
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?

The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (CID 7571934) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.

What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?

The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1.

What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?

The InChIKey is BHSPMPOLUCUMTP-STQMWFEESA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-12(21-18(24)14-6-4-3-5-7-14)19(25)26-13(2)17(23)22-16-10-8-15(20)9-11-16/h3-13H,1-2H3,(H,21,24)(H,22,23)/t12-,13-/m0/s1.

What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate has a molecular weight of 358.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7571934 — identifiers, structure, computed properties (public domain)

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