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

C17H16N2O5 — CID 17177921

IUPACmethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyYEBBWNZFKJORPS-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.11
Rot. Bonds6

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 Namemethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID17177921
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyYEBBWNZFKJORPS-UHFFFAOYSA-N
XLogP2.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).