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

C20H29NO4S2 — CID 58770075

IUPAC4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Sc1ccccc1
InChIInChI=1S/C20H29NO4S2/c22-18-9-4-6-16(21(18)13-15-26-14-5-10-19(23)24)11-12-20(25)27-17-7-2-1-3-8-17/h1-3,7-8,16,20,25H,4-6,9-15H2,(H,23,24)/t16-,20?/m1/s1
InChIKeyQPOTYNWFYVPOJU-QRIPLOBPSA-N
MW411.59 g/mol
LogP3.86
Rot. Bonds12

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

4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 58770075) has the molecular formula C20H29NO4S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID58770075
Molecular FormulaC20H29NO4S2
Molecular Weight411.59 g/mol
Exact Mass411.15
IUPAC Name4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Sc1ccccc1
InChIInChI=1S/C20H29NO4S2/c22-18-9-4-6-16(21(18)13-15-26-14-5-10-19(23)24)11-12-20(25)27-17-7-2-1-3-8-17/h1-3,7-8,16,20,25H,4-6,9-15H2,(H,23,24)/t16-,20?/m1/s1
InChIKeyQPOTYNWFYVPOJU-QRIPLOBPSA-N
XLogP3.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(2-Fluorophenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61009683
2-[1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011210
3-[1-[2-(2-Fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid
CID 62216157
3-[1-[2-(4-Fluorophenyl)sulfanylethyl]piperidin-2-yl]propanoic acid
CID 62216828
3-[1-[3-(4-Fluorophenyl)sulfanylpropanoyl]piperidin-2-yl]propanoic acid
CID 120248849
3-[1-[3-(2-Fluorophenyl)sulfanylpropanoyl]piperidin-2-yl]propanoic acid
CID 120249111
3-[1-[2-(3,4-Difluorophenyl)sulfanylacetyl]piperidin-2-yl]propanoic acid
CID 120249135
3-[1-[3-(4-Fluorophenyl)sulfanyl-2-methylpropanoyl]piperidin-2-yl]propanoic acid
CID 120249526
3-[1-[3-(4-Fluorophenyl)sulfonyl-2-methylpropanoyl]piperidin-2-yl]propanoic acid
CID 121902427
3-[1-[3-(4-Fluorophenyl)sulfonylbutanoyl]piperidin-2-yl]propanoic acid
CID 121902491
4-[2-[(2R)-2-(3-hydroxy-5-phenylpentyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770081
4-[2-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770084

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 58770075) is 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Sc1ccccc1.
What is the InChIKey of 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is QPOTYNWFYVPOJU-QRIPLOBPSA-N. The full InChI is InChI=1S/C20H29NO4S2/c22-18-9-4-6-16(21(18)13-15-26-14-5-10-19(23)24)11-12-20(25)27-17-7-2-1-3-8-17/h1-3,7-8,16,20,25H,4-6,9-15H2,(H,23,24)/t16-,20?/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 411.59 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 58770075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).