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

C19H35NO4S — CID 58770096

IUPAC4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCCCCCC(O)CC[C@H]1CCCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C19H35NO4S/c1-2-3-4-8-17(21)12-11-16-7-5-9-18(22)20(16)13-15-25-14-6-10-19(23)24/h16-17,21H,2-15H2,1H3,(H,23,24)/t16-,17?/m1/s1
InChIKeyQKBNFESAEHSMIX-TZHYSIJRSA-N
MW373.56 g/mol
LogP3.69
Rot. Bonds14

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

4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 58770096) has the molecular formula C19H35NO4S and a molecular weight of 373.56 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID58770096
Molecular FormulaC19H35NO4S
Molecular Weight373.56 g/mol
Exact Mass373.23
IUPAC Name4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCCCCCC(O)CC[C@H]1CCCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C19H35NO4S/c1-2-3-4-8-17(21)12-11-16-7-5-9-18(22)20(16)13-15-25-14-6-10-19(23)24/h16-17,21H,2-15H2,1H3,(H,23,24)/t16-,17?/m1/s1
InChIKeyQKBNFESAEHSMIX-TZHYSIJRSA-N
XLogP3.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 53.69
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-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanamide
CID 58804748
7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804803
6-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hexylphosphonic acid
CID 58804739
4-[2-[2-[3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 69247930
4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
7-[2-[(3R)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91518834
7-[(2R)-2-(3-hydroxyoct-1-enyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 69020366
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
CID 58804773
4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 162191249
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
CID 69356210
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 58770096) is 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is CCCCCC(O)CC[C@H]1CCCC(=O)N1CCSCCCC(=O)O.
What is the InChIKey of 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is QKBNFESAEHSMIX-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H35NO4S/c1-2-3-4-8-17(21)12-11-16-7-5-9-18(22)20(16)13-15-25-14-6-10-19(23)24/h16-17,21H,2-15H2,1H3,(H,23,24)/t16-,17?/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 373.56 g/mol, XLogP of 3.69, 14 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-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 58770096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).