2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid

C21H30ClNO4S — CID 58804773

IUPAC2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClNO4S/c22-17-8-6-16(7-9-17)14-19(24)11-10-18-4-3-5-20(25)23(18)12-1-2-13-28-15-21(26)27/h6-9,18-19,24H,1-5,10-15H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyKDUJIMJNGSSLQF-MRTLOADZSA-N
MW427.99 g/mol
LogP4.00
Rot. Bonds12

About 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid

2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid (PubChem CID 58804773) has the molecular formula C21H30ClNO4S and a molecular weight of 427.99 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
PubChem CID58804773
Molecular FormulaC21H30ClNO4S
Molecular Weight427.99 g/mol
Exact Mass427.16
IUPAC Name2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClNO4S/c22-17-8-6-16(7-9-17)14-19(24)11-10-18-4-3-5-20(25)23(18)12-1-2-13-28-15-21(26)27/h6-9,18-19,24H,1-5,10-15H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyKDUJIMJNGSSLQF-MRTLOADZSA-N
XLogP4.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.99
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021316
2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid (CID 58804773) is 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid is O=C(O)CSCCCCN1C(=O)CCC[C@@H]1CCC(O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid?
The InChIKey is KDUJIMJNGSSLQF-MRTLOADZSA-N. The full InChI is InChI=1S/C21H30ClNO4S/c22-17-8-6-16(7-9-17)14-19(24)11-10-18-4-3-5-20(25)23(18)12-1-2-13-28-15-21(26)27/h6-9,18-19,24H,1-5,10-15H2,(H,26,27)/t18-,19?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid?
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid has a molecular weight of 427.99 g/mol, XLogP of 4.00, 12 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-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid is sourced from PubChem (CID 58804773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).