4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid

C15H20O4S — CID 73011253

IUPAC4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(CC(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4S/c1-15(2,3)19-14(18)12(9-13(16)17)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,17)
InChIKeyNMPCGNSJYHKNAO-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.31
Rot. Bonds5

About 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid

4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid (PubChem CID 73011253) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid
PubChem CID73011253
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(CC(=O)O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4S/c1-15(2,3)19-14(18)12(9-13(16)17)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,17)
InChIKeyNMPCGNSJYHKNAO-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
tert-butyl N-[4-amino-1-hydroxy-1-(4-methylsulfanylphenyl)butan-2-yl]carbamate
CID 83935952
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329
tert-butyl 2-phenyl-6,6-bis(phenylsulfanyl)hexanoate
CID 11225065
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
CID 152566620
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416345

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid (CID 73011253) is 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid is CSc1ccc(C(CC(=O)O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The InChIKey is NMPCGNSJYHKNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(2,3)19-14(18)12(9-13(16)17)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,17).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-3-(4-methylsulfanylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 73011253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).