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

C24H35NO4S — CID 11604469

IUPACpropan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
SMILESCC(C)OC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C24H35NO4S/c1-19(2)29-24(28)12-7-16-30-17-15-25-21(10-6-11-23(25)27)13-14-22(26)18-20-8-4-3-5-9-20/h3-5,8-9,13-14,19,21-22,26H,6-7,10-12,15-18H2,1-2H3/b14-13+/t21-,22?/m1/s1
InChIKeyXEVILNFYWMMUNK-IEOIRIAUSA-N
MW433.61 g/mol
LogP3.99
Rot. Bonds12

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

propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate (PubChem CID 11604469) has the molecular formula C24H35NO4S and a molecular weight of 433.61 g/mol. Its IUPAC name is propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
PubChem CID11604469
Molecular FormulaC24H35NO4S
Molecular Weight433.61 g/mol
Exact Mass433.23
IUPAC Namepropan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
SMILESCC(C)OC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C24H35NO4S/c1-19(2)29-24(28)12-7-16-30-17-15-25-21(10-6-11-23(25)27)13-14-22(26)18-20-8-4-3-5-9-20/h3-5,8-9,13-14,19,21-22,26H,6-7,10-12,15-18H2,1-2H3/b14-13+/t21-,22?/m1/s1
InChIKeyXEVILNFYWMMUNK-IEOIRIAUSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.61
LogP ≤ 53.99
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 propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The IUPAC name of propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate (CID 11604469) is propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate.
What is the SMILES notation for propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The canonical SMILES for propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate is CC(C)OC(=O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
The InChIKey is XEVILNFYWMMUNK-IEOIRIAUSA-N. The full InChI is InChI=1S/C24H35NO4S/c1-19(2)29-24(28)12-7-16-30-17-15-25-21(10-6-11-23(25)27)13-14-22(26)18-20-8-4-3-5-9-20/h3-5,8-9,13-14,19,21-22,26H,6-7,10-12,15-18H2,1-2H3/b14-13+/t21-,22?/m1/s1.
What are the key properties of propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate?
propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate has a molecular weight of 433.61 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate is sourced from PubChem (CID 11604469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).