2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid

C24H31NO4S — CID 71200590

IUPAC2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCN2CCCCC2)cc1)(Sc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C24H31NO4S/c1-24(23(27)28,30-22-11-7-20(18-26)8-12-22)17-19-5-9-21(10-6-19)29-16-15-25-13-3-2-4-14-25/h5-12,26H,2-4,13-18H2,1H3,(H,27,28)
InChIKeyHTBHAQYQNGZODF-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.22
Rot. Bonds10

About 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid

2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid (PubChem CID 71200590) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
PubChem CID71200590
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCN2CCCCC2)cc1)(Sc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C24H31NO4S/c1-24(23(27)28,30-22-11-7-20(18-26)8-12-22)17-19-5-9-21(10-6-19)29-16-15-25-13-3-2-4-14-25/h5-12,26H,2-4,13-18H2,1H3,(H,27,28)
InChIKeyHTBHAQYQNGZODF-UHFFFAOYSA-N
XLogP4.22
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 18416813
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[2-[4-(chloromethyl)phenoxy]ethyl]piperidine;1,2-dichloroethane;[4-(2-piperidin-1-ylethoxy)phenyl]methanol;thionyl dichloride
CID 159224641
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
2-[2-hydroxyethyl-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]ethanol
CID 10990902

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid (CID 71200590) is 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid is CC(Cc1ccc(OCCN2CCCCC2)cc1)(Sc1ccc(CO)cc1)C(=O)O.
What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
The InChIKey is HTBHAQYQNGZODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-24(23(27)28,30-22-11-7-20(18-26)8-12-22)17-19-5-9-21(10-6-19)29-16-15-25-13-3-2-4-14-25/h5-12,26H,2-4,13-18H2,1H3,(H,27,28).
What are the key properties of 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid?
2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid has a molecular weight of 429.58 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 71200590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).