Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate

C₂₁H₂₄N₂O₄ — CID 126429251

About Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate

Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate (PubChem CID 126429251) has the molecular formula C₂₁H₂₄N₂O₄ and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate.

Molecular Properties

• Compound Name: Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate
• PubChem CID: 126429251
• Molecular Formula: C₂₁H₂₄N₂O₄
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.17
• IUPAC Name: ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C(=O)N(C)[C@@H](C)CC(N)=O)cc2)cc1
• InChI: InChI=1S/C21H24N2O4/c1-4-27-21(26)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(25)23(3)14(2)13-19(22)24/h5-12,14H,4,13H2,1-3H3,(H2,22,24)/t14-/m0/s1
• InChIKey: WFNCTCRKBXXIHN-AWEZNQCLSA-N
• XLogP: 2.87
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?

The IUPAC name of Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate (CID 126429251) is ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate.

What is the SMILES notation for Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?

The canonical SMILES for Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(=O)N(C)[C@@H](C)CC(N)=O)cc2)cc1.

What is the InChIKey of Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?

The InChIKey is WFNCTCRKBXXIHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-27-21(26)18-11-7-16(8-12-18)15-5-9-17(10-6-15)20(25)23(3)14(2)13-19(22)24/h5-12,14H,4,13H2,1-3H3,(H2,22,24)/t14-/m0/s1.

What are the key properties of Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate?

Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[4-[[(2S)-4-amino-4-oxobutan-2-yl]-methylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 126429251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126429251 — identifiers, structure, computed properties (public domain)

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