7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid

C20H37NO4S — CID 58804803

IUPAC7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCC(S)CCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H37NO4S/c1-16(26)8-6-10-18(22)14-13-17-9-7-11-19(23)21(17)15-5-3-2-4-12-20(24)25/h16-18,22,26H,2-15H2,1H3,(H,24,25)/t16?,17-,18?/m1/s1
InChIKeyHARFRTWYMPXSPY-LXPRWKDFSA-N
MW387.59 g/mol
LogP4.03
Rot. Bonds14

About 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 58804803) has the molecular formula C20H37NO4S and a molecular weight of 387.59 g/mol. Its IUPAC name is 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID58804803
Molecular FormulaC20H37NO4S
Molecular Weight387.59 g/mol
Exact Mass387.24
IUPAC Name7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid
SMILESCC(S)CCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C20H37NO4S/c1-16(26)8-6-10-18(22)14-13-17-9-7-11-19(23)21(17)15-5-3-2-4-12-20(24)25/h16-18,22,26H,2-15H2,1H3,(H,24,25)/t16?,17-,18?/m1/s1
InChIKeyHARFRTWYMPXSPY-LXPRWKDFSA-N
XLogP4.03
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770096
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
N-ethyl-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanamide
CID 58804748
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
6-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hexylphosphonic acid
CID 58804739
7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90425621
3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
3-[4-[(2R)-1-[2-(3-carboxypropylsulfanyl)ethyl]-6-oxopiperidin-2-yl]-2-hydroxybutyl]benzoic acid
CID 58770083
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
4-[2-[2-[3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 69247930
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid (CID 58804803) is 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid is CC(S)CCCC(O)CC[C@H]1CCCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is HARFRTWYMPXSPY-LXPRWKDFSA-N. The full InChI is InChI=1S/C20H37NO4S/c1-16(26)8-6-10-18(22)14-13-17-9-7-11-19(23)21(17)15-5-3-2-4-12-20(24)25/h16-18,22,26H,2-15H2,1H3,(H,24,25)/t16?,17-,18?/m1/s1.
What are the key properties of 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 387.59 g/mol, XLogP of 4.03, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(3-hydroxy-7-sulfanyloctyl)-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 58804803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).