3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid

C18H18O5S — CID 22466929

IUPAC3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid
SMILESCC(SCC(CC(=O)O)C(=O)c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H18O5S/c1-11(18(22)23)24-10-13(9-16(19)20)17(21)15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13H,9-10H2,1H3,(H,19,20)(H,22,23)
InChIKeyXJRWJERXMUXSRR-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.32
Rot. Bonds8

About 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid

3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid (PubChem CID 22466929) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid
PubChem CID22466929
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid
SMILESCC(SCC(CC(=O)O)C(=O)c1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H18O5S/c1-11(18(22)23)24-10-13(9-16(19)20)17(21)15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13H,9-10H2,1H3,(H,19,20)(H,22,23)
InChIKeyXJRWJERXMUXSRR-UHFFFAOYSA-N
XLogP3.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid?
The IUPAC name of 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid (CID 22466929) is 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid.
What is the SMILES notation for 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid?
The canonical SMILES for 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid is CC(SCC(CC(=O)O)C(=O)c1cccc2ccccc12)C(=O)O.
What is the InChIKey of 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid?
The InChIKey is XJRWJERXMUXSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-11(18(22)23)24-10-13(9-16(19)20)17(21)15-8-4-6-12-5-2-3-7-14(12)15/h2-8,11,13H,9-10H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid?
3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid has a molecular weight of 346.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethylsulfanylmethyl)-4-naphthalen-1-yl-4-oxobutanoic acid is sourced from PubChem (CID 22466929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).