2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

C15H18O5S — CID 11278322

IUPAC2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H18O5S/c1-9(2)10-3-5-11(6-4-10)12(16)7-13(15(19)20)21-8-14(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWMKNNFGGSQRZOB-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.65
Rot. Bonds8

About 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid

2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 11278322) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
PubChem CID11278322
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(C)c1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H18O5S/c1-9(2)10-3-5-11(6-4-10)12(16)7-13(15(19)20)21-8-14(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWMKNNFGGSQRZOB-UHFFFAOYSA-N
XLogP2.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid (CID 11278322) is 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is CC(C)c1ccc(C(=O)CC(SCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is WMKNNFGGSQRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-9(2)10-3-5-11(6-4-10)12(16)7-13(15(19)20)21-8-14(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid?
2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 310.37 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 11278322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).