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

C22H31NO4S — CID 11632828

IUPACmethyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C22H31NO4S/c1-27-22(26)11-6-15-28-16-14-23-19(9-5-10-21(23)25)12-13-20(24)17-18-7-3-2-4-8-18/h2-4,7-8,12-13,19-20,24H,5-6,9-11,14-17H2,1H3/b13-12+/t19-,20?/m1/s1
InChIKeyGQCDDHOENVPRQY-QFJWKLLCSA-N
MW405.56 g/mol
LogP3.21
Rot. Bonds11

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

methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate (PubChem CID 11632828) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
PubChem CID11632828
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Namemethyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C22H31NO4S/c1-27-22(26)11-6-15-28-16-14-23-19(9-5-10-21(23)25)12-13-20(24)17-18-7-3-2-4-8-18/h2-4,7-8,12-13,19-20,24H,5-6,9-11,14-17H2,1H3/b13-12+/t19-,20?/m1/s1
InChIKeyGQCDDHOENVPRQY-QFJWKLLCSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The IUPAC name of methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate (CID 11632828) is methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate is COC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The InChIKey is GQCDDHOENVPRQY-QFJWKLLCSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-27-22(26)11-6-15-28-16-14-23-19(9-5-10-21(23)25)12-13-20(24)17-18-7-3-2-4-8-18/h2-4,7-8,12-13,19-20,24H,5-6,9-11,14-17H2,1H3/b13-12+/t19-,20?/m1/s1.
What are the key properties of methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate has a molecular weight of 405.56 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate is sourced from PubChem (CID 11632828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).