Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate

C₂₂H₂₁FN₂O₅ — CID 134853991

About Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate

Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate (PubChem CID 134853991) has the molecular formula C₂₂H₂₁FN₂O₅ and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate.

Molecular Properties

• Compound Name: Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate
• PubChem CID: 134853991
• Molecular Formula: C₂₂H₂₁FN₂O₅
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.14
• IUPAC Name: ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate
• SMILES: CCOC(=O)C(NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(F)c1ccccc1
• InChI: InChI=1S/C22H21FN2O5/c1-3-30-22(29)18(17(23)14-9-5-4-6-10-14)24-19(26)13(2)25-20(27)15-11-7-8-12-16(15)21(25)28/h4-13,17-18H,3H2,1-2H3,(H,24,26)/t13-,17?,18?/m0/s1
• InChIKey: UOZXYGVTKUKLEF-TZYSRNFLSA-N
• XLogP: 2.43
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?

The IUPAC name of Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate (CID 134853991) is ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate.

What is the SMILES notation for Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?

The canonical SMILES for Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate is CCOC(=O)C(NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(F)c1ccccc1.

What is the InChIKey of Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?

The InChIKey is UOZXYGVTKUKLEF-TZYSRNFLSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-3-30-22(29)18(17(23)14-9-5-4-6-10-14)24-19(26)13(2)25-20(27)15-11-7-8-12-16(15)21(25)28/h4-13,17-18H,3H2,1-2H3,(H,24,26)/t13-,17?,18?/m0/s1.

What are the key properties of Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?

Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate has a molecular weight of 412.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate is sourced from PubChem (CID 134853991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134853991 — identifiers, structure, computed properties (public domain)

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