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

C18H18N2O5 — CID 43877553

IUPACethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-2-25-18(22)16(11-13-7-4-3-5-8-13)19-17(21)14-9-6-10-15(12-14)20(23)24/h3-10,12,16H,2,11H2,1H3,(H,19,21)
InChIKeySSVFKVGUKJHARU-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.50
Rot. Bonds7

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

ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 43877553) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID43877553
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-2-25-18(22)16(11-13-7-4-3-5-8-13)19-17(21)14-9-6-10-15(12-14)20(23)24/h3-10,12,16H,2,11H2,1H3,(H,19,21)
InChIKeySSVFKVGUKJHARU-UHFFFAOYSA-N
XLogP2.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.50
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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Related Compounds

ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 134085690
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate (CID 43877553) is ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is SSVFKVGUKJHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-25-18(22)16(11-13-7-4-3-5-8-13)19-17(21)14-9-6-10-15(12-14)20(23)24/h3-10,12,16H,2,11H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate?
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 342.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 43877553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).