[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate

C22H27NO4 — CID 9018343

IUPAC[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate
SMILESCCc1ccc([C@@H](NC(=O)COC(=O)COc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-4-17-10-12-18(13-11-17)22(16(2)3)23-20(24)14-27-21(25)15-26-19-8-6-5-7-9-19/h5-13,16,22H,4,14-15H2,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyMBXYHUNLDJMFER-QFIPXVFZSA-N
MW369.46 g/mol
LogP3.68
Rot. Bonds9

About [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate

[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate (PubChem CID 9018343) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate
PubChem CID9018343
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate
SMILESCCc1ccc([C@@H](NC(=O)COC(=O)COc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-4-17-10-12-18(13-11-17)22(16(2)3)23-20(24)14-27-21(25)15-26-19-8-6-5-7-9-19/h5-13,16,22H,4,14-15H2,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyMBXYHUNLDJMFER-QFIPXVFZSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-acetylphenoxy)acetate
CID 8806377
2-(4-bromophenoxy)-N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]acetamide
CID 7671319
N-[1-(4-ethylphenyl)ethyl]-2-phenoxyacetamide
CID 17326821
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-hydroxyphenoxy)acetamide
CID 78810754
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272330
[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 9017699
N-[1-(4-ethylphenyl)-2-methylpropyl]-2-(2-fluorophenoxy)acetamide
CID 18268544
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 55318318
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845558
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8911588
2-(4-methoxyphenoxy)-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 9050798
benzyl N-[2-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 60596157

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate (CID 9018343) is [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate is CCc1ccc([C@@H](NC(=O)COC(=O)COc2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate?
The InChIKey is MBXYHUNLDJMFER-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-17-10-12-18(13-11-17)22(16(2)3)23-20(24)14-27-21(25)15-26-19-8-6-5-7-9-19/h5-13,16,22H,4,14-15H2,1-3H3,(H,23,24)/t22-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate?
[2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate has a molecular weight of 369.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl] 2-phenoxyacetate is sourced from PubChem (CID 9018343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).