2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid

C21H26ClNO4S — CID 162280973

IUPAC2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
SMILESO=C(O)CSCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H26ClNO4S/c22-17-6-3-5-16(13-17)14-19(24)10-9-18-7-4-8-20(25)23(18)11-1-2-12-28-15-21(26)27/h1-3,5-6,9-10,13,18-19,24H,4,7-8,11-12,14-15H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyVQLMZWYRLRYLRV-MRTLOADZSA-N
MW423.96 g/mol
LogP3.55
Rot. Bonds10

About 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid

2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid (PubChem CID 162280973) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
PubChem CID162280973
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
SMILESO=C(O)CSCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H26ClNO4S/c22-17-6-3-5-16(13-17)14-19(24)10-9-18-7-4-8-20(25)23(18)11-1-2-12-28-15-21(26)27/h1-3,5-6,9-10,13,18-19,24H,4,7-8,11-12,14-15H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyVQLMZWYRLRYLRV-MRTLOADZSA-N
XLogP3.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.55
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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Related Compounds

7-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enal
CID 162283392
2-[4-[(2R)-2-[4-(furan-2-yl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid
CID 162283213
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
2-[4-[2-[(E,3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011384
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid
CID 67317324
2-[4-[2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enoxy]acetic acid
CID 90816820
3-[(Z)-3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]prop-1-enoxy]propanoic acid
CID 71209725
(6R)-6-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[4-(2-hydroxyethoxy)but-2-ynyl]piperidin-2-one
CID 11440740
methyl (Z)-7-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoate
CID 69022656

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid (CID 162280973) is 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid is O=C(O)CSCC=CCN1C(=O)CCC[C@@H]1C=CC(O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
The InChIKey is VQLMZWYRLRYLRV-MRTLOADZSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c22-17-6-3-5-16(13-17)14-19(24)10-9-18-7-4-8-20(25)23(18)11-1-2-12-28-15-21(26)27/h1-3,5-6,9-10,13,18-19,24H,4,7-8,11-12,14-15H2,(H,26,27)/t18-,19?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid?
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid has a molecular weight of 423.96 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-enylsulfanyl]acetic acid is sourced from PubChem (CID 162280973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).