5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid

C20H27NO4S2 — CID 162301091

IUPAC5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid
SMILESO=C(O)SCCCCCN1C(=O)CCC[C@@H]1C=CC(O)Sc1ccccc1
InChIInChI=1S/C20H27NO4S2/c22-18-11-7-8-16(21(18)14-5-2-6-15-26-20(24)25)12-13-19(23)27-17-9-3-1-4-10-17/h1,3-4,9-10,12-13,16,19,23H,2,5-8,11,14-15H2,(H,24,25)/t16-,19?/m1/s1
InChIKeyGJEBAQCMDRLCNV-VTBWFHPJSA-N
MW409.57 g/mol
LogP4.62
Rot. Bonds10

About 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid

5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid (PubChem CID 162301091) has the molecular formula C20H27NO4S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid.

Molecular Properties

Compound Name5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid
PubChem CID162301091
Molecular FormulaC20H27NO4S2
Molecular Weight409.57 g/mol
Exact Mass409.14
IUPAC Name5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid
SMILESO=C(O)SCCCCCN1C(=O)CCC[C@@H]1C=CC(O)Sc1ccccc1
InChIInChI=1S/C20H27NO4S2/c22-18-11-7-8-16(21(18)14-5-2-6-15-26-20(24)25)12-13-19(23)27-17-9-3-1-4-10-17/h1,3-4,9-10,12-13,16,19,23H,2,5-8,11,14-15H2,(H,24,25)/t16-,19?/m1/s1
InChIKeyGJEBAQCMDRLCNV-VTBWFHPJSA-N
XLogP4.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
The IUPAC name of 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid (CID 162301091) is 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid.
What is the SMILES notation for 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
The canonical SMILES for 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid is O=C(O)SCCCCCN1C(=O)CCC[C@@H]1C=CC(O)Sc1ccccc1.
What is the InChIKey of 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
The InChIKey is GJEBAQCMDRLCNV-VTBWFHPJSA-N. The full InChI is InChI=1S/C20H27NO4S2/c22-18-11-7-8-16(21(18)14-5-2-6-15-26-20(24)25)12-13-19(23)27-17-9-3-1-4-10-17/h1,3-4,9-10,12-13,16,19,23H,2,5-8,11,14-15H2,(H,24,25)/t16-,19?/m1/s1.
What are the key properties of 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid?
5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid has a molecular weight of 409.57 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(3-hydroxy-3-phenylsulfanylprop-1-enyl)-6-oxopiperidin-1-yl]pentylsulfanylformic acid is sourced from PubChem (CID 162301091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).