2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid

C24H29NO6S — CID 18448512

IUPAC2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H29NO6S/c1-24(2,23(27)28)31-20-8-4-6-18(15-20)19-7-5-13-25(16-19)22(26)14-17-9-11-21(12-10-17)32(3,29)30/h4,6,8-12,15,19H,5,7,13-14,16H2,1-3H3,(H,27,28)
InChIKeyYLUFLIJIZALXAJ-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.28
Rot. Bonds7

About 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid

2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 18448512) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid
PubChem CID18448512
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)c1)C(=O)O
InChIInChI=1S/C24H29NO6S/c1-24(2,23(27)28)31-20-8-4-6-18(15-20)19-7-5-13-25(16-19)22(26)14-17-9-11-21(12-10-17)32(3,29)30/h4,6,8-12,15,19H,5,7,13-14,16H2,1-3H3,(H,27,28)
InChIKeyYLUFLIJIZALXAJ-UHFFFAOYSA-N
XLogP3.28
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid (CID 18448512) is 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid?
The InChIKey is YLUFLIJIZALXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-24(2,23(27)28)31-20-8-4-6-18(15-20)19-7-5-13-25(16-19)22(26)14-17-9-11-21(12-10-17)32(3,29)30/h4,6,8-12,15,19H,5,7,13-14,16H2,1-3H3,(H,27,28).
What are the key properties of 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 459.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 18448512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).