methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate

C19H19NO4 — CID 15307545

IUPACmethyl 2-acetamido-4-oxo-3,4-diphenylbutanoate
SMILESCOC(=O)C(NC(C)=O)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-13(21)20-17(19(23)24-2)16(14-9-5-3-6-10-14)18(22)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3,(H,20,21)
InChIKeyJSTJAYYYNHMHPW-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.33
Rot. Bonds6

About methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate

methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate (PubChem CID 15307545) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-oxo-3,4-diphenylbutanoate
PubChem CID15307545
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-acetamido-4-oxo-3,4-diphenylbutanoate
SMILESCOC(=O)C(NC(C)=O)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-13(21)20-17(19(23)24-2)16(14-9-5-3-6-10-14)18(22)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3,(H,20,21)
InChIKeyJSTJAYYYNHMHPW-UHFFFAOYSA-N
XLogP2.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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DL-Phenylalanine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
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2-(4-Ethylphenyl)-2-oxoethyl 2-{[(4-methylcyclohexyl)carbonyl]amino}-3-phenylpropanoate
CID 4326570
[2-(2-fluorophenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2429922
2-oxo-2-phenylethyl N-acetylphenylalaninate
CID 2914367
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CID 27146790

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate?
The IUPAC name of methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate (CID 15307545) is methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate.
What is the SMILES notation for methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate?
The canonical SMILES for methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate is COC(=O)C(NC(C)=O)C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate?
The InChIKey is JSTJAYYYNHMHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(21)20-17(19(23)24-2)16(14-9-5-3-6-10-14)18(22)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3,(H,20,21).
What are the key properties of methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate?
methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate has a molecular weight of 325.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-oxo-3,4-diphenylbutanoate is sourced from PubChem (CID 15307545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).