2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid

C18H24O5S — CID 11175606

IUPAC2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid
SMILESCC(C)c1ccc(C(=O)CC(SCC(=O)O)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C18H24O5S/c1-10(2)12-5-6-13(14(7-12)11(3)4)15(19)8-16(18(22)23)24-9-17(20)21/h5-7,10-11,16H,8-9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYRGUWZWVLMQROJ-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.78
Rot. Bonds9

About 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid

2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid (PubChem CID 11175606) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid
PubChem CID11175606
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid
SMILESCC(C)c1ccc(C(=O)CC(SCC(=O)O)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C18H24O5S/c1-10(2)12-5-6-13(14(7-12)11(3)4)15(19)8-16(18(22)23)24-9-17(20)21/h5-7,10-11,16H,8-9H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYRGUWZWVLMQROJ-UHFFFAOYSA-N
XLogP3.78
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid (CID 11175606) is 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid is CC(C)c1ccc(C(=O)CC(SCC(=O)O)C(=O)O)c(C(C)C)c1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid?
The InChIKey is YRGUWZWVLMQROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-10(2)12-5-6-13(14(7-12)11(3)4)15(19)8-16(18(22)23)24-9-17(20)21/h5-7,10-11,16H,8-9H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid?
2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 11175606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).