4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

C21H29NO4S — CID 11581922

IUPAC4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H29NO4S/c23-19(16-17-6-2-1-3-7-17)12-11-18-8-4-9-20(24)22(18)13-15-27-14-5-10-21(25)26/h1-3,6-7,11-12,18-19,23H,4-5,8-10,13-16H2,(H,25,26)/b12-11+/t18-,19?/m1/s1
InChIKeyUFQMZUALEBOOCG-HRYKLGGKSA-N
MW391.53 g/mol
LogP3.13
Rot. Bonds11

About 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 11581922) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID11581922
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C21H29NO4S/c23-19(16-17-6-2-1-3-7-17)12-11-18-8-4-9-20(24)22(18)13-15-27-14-5-10-21(25)26/h1-3,6-7,11-12,18-19,23H,4-5,8-10,13-16H2,(H,25,26)/b12-11+/t18-,19?/m1/s1
InChIKeyUFQMZUALEBOOCG-HRYKLGGKSA-N
XLogP3.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 11581922) is 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is UFQMZUALEBOOCG-HRYKLGGKSA-N. The full InChI is InChI=1S/C21H29NO4S/c23-19(16-17-6-2-1-3-7-17)12-11-18-8-4-9-20(24)22(18)13-15-27-14-5-10-21(25)26/h1-3,6-7,11-12,18-19,23H,4-5,8-10,13-16H2,(H,25,26)/b12-11+/t18-,19?/m1/s1.
What are the key properties of 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 391.53 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 11581922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).