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

C19H20N2O5 — CID 134085690

IUPACethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-3-26-19(23)16(12-14-7-5-4-6-8-14)20-18(22)15-10-9-13(2)11-17(15)21(24)25/h4-11,16H,3,12H2,1-2H3,(H,20,22)
InChIKeyHYIVIQGZRATPNH-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.81
Rot. Bonds7

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

ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 134085690) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID134085690
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Nameethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-3-26-19(23)16(12-14-7-5-4-6-8-14)20-18(22)15-10-9-13(2)11-17(15)21(24)25/h4-11,16H,3,12H2,1-2H3,(H,20,22)
InChIKeyHYIVIQGZRATPNH-UHFFFAOYSA-N
XLogP2.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.81
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
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
ethyl 3-phenyl-2-[[2-(2-phenylethoxy)benzoyl]amino]propanoate
CID 43877682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate (CID 134085690) is ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is HYIVIQGZRATPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-26-19(23)16(12-14-7-5-4-6-8-14)20-18(22)15-10-9-13(2)11-17(15)21(24)25/h4-11,16H,3,12H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 356.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 134085690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).