ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate

C18H18N2O5 — CID 12607993

IUPACethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-2-25-18(22)16(12-13-6-4-3-5-7-13)19-17(21)14-8-10-15(11-9-14)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)
InChIKeyFAEOGOXRIIQBAB-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.50
Rot. Bonds7

About ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate

ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 12607993) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID12607993
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5/c1-2-25-18(22)16(12-13-6-4-3-5-7-13)19-17(21)14-8-10-15(11-9-14)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21)
InChIKeyFAEOGOXRIIQBAB-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-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 134085690
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
CID 11406430
[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
CID 44572494
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate (CID 12607993) is ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is FAEOGOXRIIQBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-25-18(22)16(12-13-6-4-3-5-7-13)19-17(21)14-8-10-15(11-9-14)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,21).
What are the key properties of ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate?
ethyl 2-[(4-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-[(4-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 12607993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).