(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C23H37NO5S — CID 46705425

IUPAC(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCCCS(=O)(=O)C[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)18-21(23(25)26)17-20-7-9-22(10-8-20)29-15-5-4-6-19-11-13-24-14-12-19/h7-10,19,21,24H,2-6,11-18H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyCIUAMXJQTUAHAF-NRFANRHFSA-N
MW439.62 g/mol
LogP3.69
Rot. Bonds14

About (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 46705425) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID46705425
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCCCS(=O)(=O)C[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIInChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)18-21(23(25)26)17-20-7-9-22(10-8-20)29-15-5-4-6-19-11-13-24-14-12-19/h7-10,19,21,24H,2-6,11-18H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyCIUAMXJQTUAHAF-NRFANRHFSA-N
XLogP3.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 10322684
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
CID 59922506
2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
4-[2-(4-butylphenoxy)ethyl]piperidine
CID 115492732
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
ethyl 2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoate
CID 170274231
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 46705425) is (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is CCCCS(=O)(=O)C[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is CIUAMXJQTUAHAF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)18-21(23(25)26)17-20-7-9-22(10-8-20)29-15-5-4-6-19-11-13-24-14-12-19/h7-10,19,21,24H,2-6,11-18H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 439.62 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 46705425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).