4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

C22H33NO4S — CID 58770077

IUPAC4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCc1ccccc1CC(O)CC[C@H]1CCCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C22H33NO4S/c1-17-6-2-3-7-18(17)16-20(24)12-11-19-8-4-9-21(25)23(19)13-15-28-14-5-10-22(26)27/h2-3,6-7,19-20,24H,4-5,8-16H2,1H3,(H,26,27)/t19-,20?/m1/s1
InChIKeyHTKWBEWWCXAWLR-FIWHBWSRSA-N
MW407.58 g/mol
LogP3.66
Rot. Bonds12

About 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 58770077) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID58770077
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCc1ccccc1CC(O)CC[C@H]1CCCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C22H33NO4S/c1-17-6-2-3-7-18(17)16-20(24)12-11-19-8-4-9-21(25)23(19)13-15-28-14-5-10-22(26)27/h2-3,6-7,19-20,24H,4-5,8-16H2,1H3,(H,26,27)/t19-,20?/m1/s1
InChIKeyHTKWBEWWCXAWLR-FIWHBWSRSA-N
XLogP3.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid with MolForge

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Related Compounds

4-(2-{(R)-2-[(E)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-ethylsulfanyl)-butyric acid
CID 10003118
4-(2-{(R)-2-[(E)-3-Hydroxy-3-(1-phenyl-cyclopropyl)-propenyl]-6-oxo-piperidin-1-yl}-ethylsulfanyl)-butyric acid
CID 44400318
Methyl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020947
(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 11189045
(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
CID 11293266
7-[4-(4,4-Difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 22135348
7-[2-(4,4-Difluoro-3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 22135372
4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770099
7-[(2R)-2-[4-(2-fluoro-5-methylphenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 58804769
7-[(2R)-2-[4-(2-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 58804824
7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 67317077
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 58770077) is 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is Cc1ccccc1CC(O)CC[C@H]1CCCC(=O)N1CCSCCCC(=O)O.
What is the InChIKey of 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is HTKWBEWWCXAWLR-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-17-6-2-3-7-18(17)16-20(24)12-11-19-8-4-9-21(25)23(19)13-15-28-14-5-10-22(26)27/h2-3,6-7,19-20,24H,4-5,8-16H2,1H3,(H,26,27)/t19-,20?/m1/s1.
What are the key properties of 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 407.58 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 58770077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).