[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate

C21H23NO4 — CID 46793455

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)CNC(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C21H23NO4/c1-14-9-10-18(11-15(14)2)21(25)16(3)26-20(24)13-22-19(23)12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,22,23)
InChIKeyKIQPPOAZWQVTPE-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.78
Rot. Bonds7

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate (PubChem CID 46793455) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
PubChem CID46793455
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)CNC(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C21H23NO4/c1-14-9-10-18(11-15(14)2)21(25)16(3)26-20(24)13-22-19(23)12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,22,23)
InChIKeyKIQPPOAZWQVTPE-UHFFFAOYSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573160
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969065
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969066
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 51419493
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809496
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885174
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736203
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960199
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783196
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41020663
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 2926086

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate (CID 46793455) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate is Cc1ccc(C(=O)C(C)OC(=O)CNC(=O)Cc2ccccc2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The InChIKey is KIQPPOAZWQVTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-9-10-18(11-15(14)2)21(25)16(3)26-20(24)13-22-19(23)12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,22,23).
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate has a molecular weight of 353.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate is sourced from PubChem (CID 46793455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).