(1-acetamido-2-oxo-2-phenylethyl) benzoate

C17H15NO4 — CID 70400235

IUPAC(1-acetamido-2-oxo-2-phenylethyl) benzoate
SMILESCC(=O)NC(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO4/c1-12(19)18-16(15(20)13-8-4-2-5-9-13)22-17(21)14-10-6-3-7-11-14/h2-11,16H,1H3,(H,18,19)
InChIKeyDIGSSYPCLZPETK-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.19
Rot. Bonds5

About (1-acetamido-2-oxo-2-phenylethyl) benzoate

(1-acetamido-2-oxo-2-phenylethyl) benzoate (PubChem CID 70400235) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (1-acetamido-2-oxo-2-phenylethyl) benzoate.

Molecular Properties

Compound Name(1-acetamido-2-oxo-2-phenylethyl) benzoate
PubChem CID70400235
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(1-acetamido-2-oxo-2-phenylethyl) benzoate
SMILESCC(=O)NC(OC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO4/c1-12(19)18-16(15(20)13-8-4-2-5-9-13)22-17(21)14-10-6-3-7-11-14/h2-11,16H,1H3,(H,18,19)
InChIKeyDIGSSYPCLZPETK-UHFFFAOYSA-N
XLogP2.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Mdl 201053
CID 122019
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
2-benzamidoethyl Benzoate
CID 5131781
2-Oxo-1,2-diphenylethyl (cyclohexanecarbonyl)glycinate
CID 44143092
Z-FA-Fmk
CID 5311161
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Z-LG-AOMK 9c
CID 643624
Peptidyl ene diones, COOEt
CID 10983274
Z-Phe-DL-Ala-fluoromethylketone
CID 6915837
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2-oxo-2-phenylethyl) benzoate?
The IUPAC name of (1-acetamido-2-oxo-2-phenylethyl) benzoate (CID 70400235) is (1-acetamido-2-oxo-2-phenylethyl) benzoate.
What is the SMILES notation for (1-acetamido-2-oxo-2-phenylethyl) benzoate?
The canonical SMILES for (1-acetamido-2-oxo-2-phenylethyl) benzoate is CC(=O)NC(OC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (1-acetamido-2-oxo-2-phenylethyl) benzoate?
The InChIKey is DIGSSYPCLZPETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-12(19)18-16(15(20)13-8-4-2-5-9-13)22-17(21)14-10-6-3-7-11-14/h2-11,16H,1H3,(H,18,19).
What are the key properties of (1-acetamido-2-oxo-2-phenylethyl) benzoate?
(1-acetamido-2-oxo-2-phenylethyl) benzoate has a molecular weight of 297.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2-oxo-2-phenylethyl) benzoate is sourced from PubChem (CID 70400235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).