Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate

C₁₇H₁₆N₂O₅ — CID 17177921

About Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate

Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 17177921) has the molecular formula C₁₇H₁₆N₂O₅ and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
• PubChem CID: 17177921
• Molecular Formula: C₁₇H₁₆N₂O₅
• Molecular Weight: 328.32 g/mol
• Exact Mass: 328.11
• IUPAC Name: methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C17H16N2O5/c1-24-17(21)15(10-12-6-3-2-4-7-12)18-16(20)13-8-5-9-14(11-13)19(22)23/h2-9,11,15H,10H2,1H3,(H,18,20)
• InChIKey: YEBBWNZFKJORPS-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.32
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?

The IUPAC name of Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate (CID 17177921) is methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate.

What is the SMILES notation for Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?

The canonical SMILES for Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?

The InChIKey is YEBBWNZFKJORPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-24-17(21)15(10-12-6-3-2-4-7-12)18-16(20)13-8-5-9-14(11-13)19(22)23/h2-9,11,15H,10H2,1H3,(H,18,20).

What are the key properties of Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?

Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 328.32 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 17177921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17177921 — identifiers, structure, computed properties (public domain)

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