4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid

C22H24ClNO6 — CID 59607818

IUPAC4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H24ClNO6/c1-2-30-22(29)13-17(24-20(26)9-10-21(27)28)11-14-3-5-15(6-4-14)18-12-16(23)7-8-19(18)25/h3-8,12,17,25H,2,9-11,13H2,1H3,(H,24,26)(H,27,28)/t17-/m1/s1
InChIKeyUAJRIVJAICUBIA-QGZVFWFLSA-N
MW433.89 g/mol
LogP3.56
Rot. Bonds10

About 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607818) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607818
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H24ClNO6/c1-2-30-22(29)13-17(24-20(26)9-10-21(27)28)11-14-3-5-15(6-4-14)18-12-16(23)7-8-19(18)25/h3-8,12,17,25H,2,9-11,13H2,1H3,(H,24,26)(H,27,28)/t17-/m1/s1
InChIKeyUAJRIVJAICUBIA-QGZVFWFLSA-N
XLogP3.56
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
4-[[(2S,4S)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid;ethyl (4S)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoate;hydrochloride
CID 159906622
[3-[[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-oxo-4-(2-oxo-2-piperidin-1-ylethoxy)butan-2-yl]amino]-3-oxopropyl]phosphonic acid
CID 90331818
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 59607818) is 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2O)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UAJRIVJAICUBIA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-2-30-22(29)13-17(24-20(26)9-10-21(27)28)11-14-3-5-15(6-4-14)18-12-16(23)7-8-19(18)25/h3-8,12,17,25H,2,9-11,13H2,1H3,(H,24,26)(H,27,28)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 433.89 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).