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

C19H29NO4S — CID 118897047

IUPAC4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C19H29NO4S/c1-3-4-6-15(2)17(21)10-8-16-9-11-18(22)20(16)12-14-25-13-5-7-19(23)24/h8,10,15-17,21H,5-7,9,11-14H2,1-2H3,(H,23,24)/t15-,16-,17+/m0/s1
InChIKeyBZUUPCIRSKSIFM-YESZJQIVSA-N
MW367.51 g/mol
LogP2.54
Rot. Bonds11

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

4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 118897047) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID118897047
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCSCCCC(=O)O
InChIInChI=1S/C19H29NO4S/c1-3-4-6-15(2)17(21)10-8-16-9-11-18(22)20(16)12-14-25-13-5-7-19(23)24/h8,10,15-17,21H,5-7,9,11-14H2,1-2H3,(H,23,24)/t15-,16-,17+/m0/s1
InChIKeyBZUUPCIRSKSIFM-YESZJQIVSA-N
XLogP2.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.54
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'}

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Related Compounds

4-[2-[2-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 118897044
4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 86297156
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 86296959
methyl 4-[2-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118896858
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896991
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-ynoic acid
CID 118896915
4-[2-[(2R)-2-[(E,3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10135142
(Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86297549
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91478969
7-[(5R)-3,3-difluoro-5-[(3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 122598059
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 118897047) is 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is CC#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-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is BZUUPCIRSKSIFM-YESZJQIVSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-3-4-6-15(2)17(21)10-8-16-9-11-18(22)20(16)12-14-25-13-5-7-19(23)24/h8,10,15-17,21H,5-7,9,11-14H2,1-2H3,(H,23,24)/t15-,16-,17+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 367.51 g/mol, XLogP of 2.54, 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-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 118897047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).