[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C₂₃H₂₉N₃O₄ — CID 7616772

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616772) has the molecular formula C₂₃H₂₉N₃O₄ and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

• Compound Name: [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
• PubChem CID: 7616772
• Molecular Formula: C₂₃H₂₉N₃O₄
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
• SMILES: CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C23H29N3O4/c1-5-17-11-13-19(14-12-17)24-21(27)16(4)30-22(28)20(15(2)3)26-23(29)25-18-9-7-6-8-10-18/h6-16,20H,5H2,1-4H3,(H,24,27)(H2,25,26,29)/t16-,20-/m0/s1
• InChIKey: FVKCOALANLYOTM-JXFKEZNVSA-N
• XLogP: 3.97
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?

The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616772) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?

The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1.

What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?

The InChIKey is FVKCOALANLYOTM-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-5-17-11-13-19(14-12-17)24-21(27)16(4)30-22(28)20(15(2)3)26-23(29)25-18-9-7-6-8-10-18/h6-16,20H,5H2,1-4H3,(H,24,27)(H2,25,26,29)/t16-,20-/m0/s1.

What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 411.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7616772 — identifiers, structure, computed properties (public domain)

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