4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid

C19H33NO4S — CID 69356210

IUPAC4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CCSCCC(C)C(=O)O
InChIInChI=1S/C19H33NO4S/c1-3-4-5-6-17(21)9-7-16-8-10-18(22)20(16)12-14-25-13-11-15(2)19(23)24/h7,9,15-17,21H,3-6,8,10-14H2,1-2H3,(H,23,24)/t15?,16-,17-/m0/s1
InChIKeyVQTVEUHINCIFSV-BSOSBYQFSA-N
MW371.54 g/mol
LogP3.32
Rot. Bonds13

About 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid

4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid (PubChem CID 69356210) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
PubChem CID69356210
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Name4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CCSCCC(C)C(=O)O
InChIInChI=1S/C19H33NO4S/c1-3-4-5-6-17(21)9-7-16-8-10-18(22)20(16)12-14-25-13-11-15(2)19(23)24/h7,9,15-17,21H,3-6,8,10-14H2,1-2H3,(H,23,24)/t15?,16-,17-/m0/s1
InChIKeyVQTVEUHINCIFSV-BSOSBYQFSA-N
XLogP3.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 53.32
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'}

Analyze 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid with MolForge

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Related Compounds

7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-2-methylheptanoic acid
CID 22770548
4-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-3-methylbutanoic acid
CID 10109784
2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 69355887
4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
CID 10155288
2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
CID 67411919
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
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-5-methylheptanoate
CID 22770546
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
CID 13366082
methyl 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 59984991

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid (CID 69356210) is 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid is CCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CCSCCC(C)C(=O)O.
What is the InChIKey of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid?
The InChIKey is VQTVEUHINCIFSV-BSOSBYQFSA-N. The full InChI is InChI=1S/C19H33NO4S/c1-3-4-5-6-17(21)9-7-16-8-10-18(22)20(16)12-14-25-13-11-15(2)19(23)24/h7,9,15-17,21H,3-6,8,10-14H2,1-2H3,(H,23,24)/t15?,16-,17-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid?
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid has a molecular weight of 371.54 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid is sourced from PubChem (CID 69356210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).