(2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C26H36N2O5S — CID 10254942

IUPAC(2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C26H36N2O5S/c29-26(30)25(28-34(31,32)19-15-21-6-2-1-3-7-21)20-23-9-11-24(12-10-23)33-18-5-4-8-22-13-16-27-17-14-22/h1-3,6-7,9-12,22,25,27-28H,4-5,8,13-20H2,(H,29,30)/t25-/m0/s1
InChIKeyYIXARHAPCWFRHL-VWLOTQADSA-N
MW488.65 g/mol
LogP3.39
Rot. Bonds14

About (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 10254942) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID10254942
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name(2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C26H36N2O5S/c29-26(30)25(28-34(31,32)19-15-21-6-2-1-3-7-21)20-23-9-11-24(12-10-23)33-18-5-4-8-22-13-16-27-17-14-22/h1-3,6-7,9-12,22,25,27-28H,4-5,8,13-20H2,(H,29,30)/t25-/m0/s1
InChIKeyYIXARHAPCWFRHL-VWLOTQADSA-N
XLogP3.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 10254942) is (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)CCc1ccccc1.
What is the InChIKey of (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is YIXARHAPCWFRHL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H36N2O5S/c29-26(30)25(28-34(31,32)19-15-21-6-2-1-3-7-21)20-23-9-11-24(12-10-23)33-18-5-4-8-22-13-16-27-17-14-22/h1-3,6-7,9-12,22,25,27-28H,4-5,8,13-20H2,(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 488.65 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenylethylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 10254942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).