4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid

C24H33NO5S — CID 162285370

IUPAC4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCCCOc1ccc(CC(=O)C=C[C@H]2CCCC(=O)N2CCSCCCC(=O)O)cc1
InChIInChI=1S/C24H33NO5S/c1-2-15-30-22-12-8-19(9-13-22)18-21(26)11-10-20-5-3-6-23(27)25(20)14-17-31-16-4-7-24(28)29/h8-13,20H,2-7,14-18H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeySZEDQKBLHMIYCR-HXUWFJFHSA-N
MW447.60 g/mol
LogP4.12
Rot. Bonds14

About 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 162285370) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID162285370
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Name4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCCCOc1ccc(CC(=O)C=C[C@H]2CCCC(=O)N2CCSCCCC(=O)O)cc1
InChIInChI=1S/C24H33NO5S/c1-2-15-30-22-12-8-19(9-13-22)18-21(26)11-10-20-5-3-6-23(27)25(20)14-17-31-16-4-7-24(28)29/h8-13,20H,2-7,14-18H2,1H3,(H,28,29)/t20-/m1/s1
InChIKeySZEDQKBLHMIYCR-HXUWFJFHSA-N
XLogP4.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid (CID 162285370) is 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid is CCCOc1ccc(CC(=O)C=C[C@H]2CCCC(=O)N2CCSCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is SZEDQKBLHMIYCR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-2-15-30-22-12-8-19(9-13-22)18-21(26)11-10-20-5-3-6-23(27)25(20)14-17-31-16-4-7-24(28)29/h8-13,20H,2-7,14-18H2,1H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 447.60 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6R)-2-oxo-6-[3-oxo-4-(4-propoxyphenyl)but-1-enyl]piperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 162285370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).