[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C₂₀H₂₁FN₂O₅ — CID 8842680

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 8842680) has the molecular formula C₂₀H₂₁FN₂O₅ and a molecular weight of 388.40 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
• PubChem CID: 8842680
• Molecular Formula: C₂₀H₂₁FN₂O₅
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.14
• IUPAC Name: [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
• SMILES: C[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C20H21FN2O5/c1-13(22-18(24)12-27-17-6-4-3-5-7-17)20(26)28-14(2)19(25)23-16-10-8-15(21)9-11-16/h3-11,13-14H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1
• InChIKey: CYVYFWFUWAPJFN-KBPBESRZSA-N
• XLogP: 2.28
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.40
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 8842680) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

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

The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is C[C@H](NC(=O)COc1ccccc1)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-[(2-phenoxyacetyl)amino]propanoate?

The InChIKey is CYVYFWFUWAPJFN-KBPBESRZSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-13(22-18(24)12-27-17-6-4-3-5-7-17)20(26)28-14(2)19(25)23-16-10-8-15(21)9-11-16/h3-11,13-14H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1.

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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 388.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 8842680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8842680 — identifiers, structure, computed properties (public domain)

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