5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid

C19H33NO4S — CID 10109783

IUPAC5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCCC(=O)O
InChIInChI=1S/C19H33NO4S/c1-2-3-4-7-17(21)11-9-16-10-12-18(22)20(16)13-15-25-14-6-5-8-19(23)24/h9,11,16-17,21H,2-8,10,12-15H2,1H3,(H,23,24)/b11-9+/t16-,17-/m0/s1
InChIKeyLUFAHZHOINPEPR-PMOIYJJYSA-N
MW371.54 g/mol
LogP3.46
Rot. Bonds14

About 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid

5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid (PubChem CID 10109783) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid
PubChem CID10109783
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Name5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCCC(=O)O
InChIInChI=1S/C19H33NO4S/c1-2-3-4-7-17(21)11-9-16-10-12-18(22)20(16)13-15-25-14-6-5-8-19(23)24/h9,11,16-17,21H,2-8,10,12-15H2,1H3,(H,23,24)/b11-9+/t16-,17-/m0/s1
InChIKeyLUFAHZHOINPEPR-PMOIYJJYSA-N
XLogP3.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid?
The IUPAC name of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid (CID 10109783) is 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCCC(=O)O.
What is the InChIKey of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid?
The InChIKey is LUFAHZHOINPEPR-PMOIYJJYSA-N. The full InChI is InChI=1S/C19H33NO4S/c1-2-3-4-7-17(21)11-9-16-10-12-18(22)20(16)13-15-25-14-6-5-8-19(23)24/h9,11,16-17,21H,2-8,10,12-15H2,1H3,(H,23,24)/b11-9+/t16-,17-/m0/s1.
What are the key properties of 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid?
5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid has a molecular weight of 371.54 g/mol, XLogP of 3.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]pentanoic acid is sourced from PubChem (CID 10109783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).