2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid

C18H24O5S — CID 11473625

IUPAC2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid
SMILESCCc1cc(CC)c(C(=O)CC(SCC(=O)O)C(=O)O)c(CC)c1
InChIInChI=1S/C18H24O5S/c1-4-11-7-12(5-2)17(13(6-3)8-11)14(19)9-15(18(22)23)24-10-16(20)21/h7-8,15H,4-6,9-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVPWVHPRCVVRQET-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.22
Rot. Bonds10

About 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid

2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid (PubChem CID 11473625) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid
PubChem CID11473625
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid
SMILESCCc1cc(CC)c(C(=O)CC(SCC(=O)O)C(=O)O)c(CC)c1
InChIInChI=1S/C18H24O5S/c1-4-11-7-12(5-2)17(13(6-3)8-11)14(19)9-15(18(22)23)24-10-16(20)21/h7-8,15H,4-6,9-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVPWVHPRCVVRQET-UHFFFAOYSA-N
XLogP3.22
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.22
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-(2,4,6-triethylphenyl)butanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid (CID 11473625) is 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid is CCc1cc(CC)c(C(=O)CC(SCC(=O)O)C(=O)O)c(CC)c1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid?
The InChIKey is VPWVHPRCVVRQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-4-11-7-12(5-2)17(13(6-3)8-11)14(19)9-15(18(22)23)24-10-16(20)21/h7-8,15H,4-6,9-10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid?
2-(carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.22, 10 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-(2,4,6-triethylphenyl)butanoic acid is sourced from PubChem (CID 11473625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).