3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid

C22H31NO6S — CID 58770083

IUPAC3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C22H31NO6S/c24-19(15-16-4-1-5-17(14-16)22(28)29)10-9-18-6-2-7-20(25)23(18)11-13-30-12-3-8-21(26)27/h1,4-5,14,18-19,24H,2-3,6-13,15H2,(H,26,27)(H,28,29)/t18-,19?/m1/s1
InChIKeyKNICYICAYAVRCZ-MRTLOADZSA-N
MW437.56 g/mol
LogP3.05
Rot. Bonds13

About 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid

3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid (PubChem CID 58770083) has the molecular formula C22H31NO6S and a molecular weight of 437.56 g/mol. Its IUPAC name is 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
PubChem CID58770083
Molecular FormulaC22H31NO6S
Molecular Weight437.56 g/mol
Exact Mass437.19
IUPAC Name3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C22H31NO6S/c24-19(15-16-4-1-5-17(14-16)22(28)29)10-9-18-6-2-7-20(25)23(18)11-13-30-12-3-8-21(26)27/h1,4-5,14,18-19,24H,2-3,6-13,15H2,(H,26,27)(H,28,29)/t18-,19?/m1/s1
InChIKeyKNICYICAYAVRCZ-MRTLOADZSA-N
XLogP3.05
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770096
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
4-[2-[2-[3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 69247930
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
2-[4-[(2R)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]butylsulfanyl]acetic acid
CID 58804773
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021316

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid?
The IUPAC name of 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid (CID 58770083) is 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid?
The canonical SMILES for 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid is O=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid?
The InChIKey is KNICYICAYAVRCZ-MRTLOADZSA-N. The full InChI is InChI=1S/C22H31NO6S/c24-19(15-16-4-1-5-17(14-16)22(28)29)10-9-18-6-2-7-20(25)23(18)11-13-30-12-3-8-21(26)27/h1,4-5,14,18-19,24H,2-3,6-13,15H2,(H,26,27)(H,28,29)/t18-,19?/m1/s1.
What are the key properties of 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid?
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid has a molecular weight of 437.56 g/mol, XLogP of 3.05, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid is sourced from PubChem (CID 58770083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).