2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid

C16H22O4S — CID 19764560

IUPAC2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid
SMILESCC(Cc1ccc(SCC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O4S/c1-11(15(18)19)9-12-5-7-13(8-6-12)21-10-14(17)20-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)
InChIKeyKEAJKSGWKQHTFU-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.38
Rot. Bonds6

About 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid

2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid (PubChem CID 19764560) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid
PubChem CID19764560
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid
SMILESCC(Cc1ccc(SCC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22O4S/c1-11(15(18)19)9-12-5-7-13(8-6-12)21-10-14(17)20-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)
InChIKeyKEAJKSGWKQHTFU-UHFFFAOYSA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid (CID 19764560) is 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid is CC(Cc1ccc(SCC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid?
The InChIKey is KEAJKSGWKQHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11(15(18)19)9-12-5-7-13(8-6-12)21-10-14(17)20-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19).
What are the key properties of 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid?
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylphenyl]propanoic acid is sourced from PubChem (CID 19764560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).