benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate

C20H21NO4 — CID 26878237

IUPACbenzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
SMILESCc1ccc(C(=O)CCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-15-7-9-17(10-8-15)18(22)11-12-19(23)21-13-20(24)25-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,23)
InChIKeyLUVHTROYPINRAD-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.82
Rot. Bonds8

About benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate

benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate (PubChem CID 26878237) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
PubChem CID26878237
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namebenzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
SMILESCc1ccc(C(=O)CCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H21NO4/c1-15-7-9-17(10-8-15)18(22)11-12-19(23)21-13-20(24)25-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,23)
InChIKeyLUVHTROYPINRAD-UHFFFAOYSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
CID 26263009
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
CID 158057787
ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
CID 163225005
benzyl 2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]acetate
CID 30699767
3-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]benzoic acid
CID 108745441
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate (CID 26878237) is benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate is Cc1ccc(C(=O)CCC(=O)NCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate?
The InChIKey is LUVHTROYPINRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15-7-9-17(10-8-15)18(22)11-12-19(23)21-13-20(24)25-14-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,23).
What are the key properties of benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate?
benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate has a molecular weight of 339.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 26878237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).