4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

C20H31NO4S — CID 86297156

IUPAC4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C20H31NO4S/c1-3-4-5-7-16(2)18(22)11-9-17-10-12-19(23)21(17)13-15-26-14-6-8-20(24)25/h9,11,16-18,22H,3,6-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,18+/m0/s1
InChIKeyGBBOXWBAEDTUOL-FYFUGGRKSA-N
MW381.54 g/mol
LogP2.93
Rot. Bonds11

About 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 86297156) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID86297156
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C20H31NO4S/c1-3-4-5-7-16(2)18(22)11-9-17-10-12-19(23)21(17)13-15-26-14-6-8-20(24)25/h9,11,16-18,22H,3,6-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,18+/m0/s1
InChIKeyGBBOXWBAEDTUOL-FYFUGGRKSA-N
XLogP2.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.93
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 86297156) is 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)O.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is GBBOXWBAEDTUOL-FYFUGGRKSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-3-4-5-7-16(2)18(22)11-9-17-10-12-19(23)21(17)13-15-26-14-6-8-20(24)25/h9,11,16-18,22H,3,6-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,18+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 381.54 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 86297156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).