[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate

C27H27NO6 — CID 3513552

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OCC(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H27NO6/c1-18-9-11-20(12-10-18)23(29)17-34-27(31)22(15-19-7-5-4-6-8-19)28-26(30)21-13-14-24(32-2)25(16-21)33-3/h4-14,16,22H,15,17H2,1-3H3,(H,28,30)
InChIKeyUGWTZNCGKBOMQC-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.78
Rot. Bonds10

About [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate

[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate (PubChem CID 3513552) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
PubChem CID3513552
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
SMILESCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OCC(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H27NO6/c1-18-9-11-20(12-10-18)23(29)17-34-27(31)22(15-19-7-5-4-6-8-19)28-26(30)21-13-14-24(32-2)25(16-21)33-3/h4-14,16,22H,15,17H2,1-3H3,(H,28,30)
InChIKeyUGWTZNCGKBOMQC-UHFFFAOYSA-N
XLogP3.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7030612
ethyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 140996203
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55317171
ethyl (2S)-2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 57029347
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate
CID 41300137
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 42970439
methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate
CID 51064831
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
CID 175958288
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium
CID 7407855

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate (CID 3513552) is [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate is COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)OCC(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate?
The InChIKey is UGWTZNCGKBOMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-18-9-11-20(12-10-18)23(29)17-34-27(31)22(15-19-7-5-4-6-8-19)28-26(30)21-13-14-24(32-2)25(16-21)33-3/h4-14,16,22H,15,17H2,1-3H3,(H,28,30).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate?
[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate has a molecular weight of 461.51 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 3513552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).