[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C23H27NO5 — CID 7871049

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C23H27NO5/c1-16(2)14-22(26)24-19-11-8-17(9-12-19)20(25)15-29-23(27)13-10-18-6-4-5-7-21(18)28-3/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,24,26)
InChIKeyXWYOBGMKYMYTQE-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.04
Rot. Bonds10

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 7871049) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID7871049
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C23H27NO5/c1-16(2)14-22(26)24-19-11-8-17(9-12-19)20(25)15-29-23(27)13-10-18-6-4-5-7-21(18)28-3/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,24,26)
InChIKeyXWYOBGMKYMYTQE-UHFFFAOYSA-N
XLogP4.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2-methoxyphenoxy)acetyl]phenyl]-3-methylbutanamide
CID 7834385
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983066
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731450
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 9455619
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368657
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 9455625
3-(2-methoxyphenyl)-N-phenylpropanamide
CID 7732837
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871124
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18282884
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871018

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 7871049) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is XWYOBGMKYMYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16(2)14-22(26)24-19-11-8-17(9-12-19)20(25)15-29-23(27)13-10-18-6-4-5-7-21(18)28-3/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,24,26).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 397.47 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 7871049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).