4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid

C21H29NO3S2 — CID 56949973

IUPAC4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C21H29NO3S2/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(26)22(18)11-13-27-12-3-6-21(24)25/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,24,25)/b9-7+/t18-,19+/m0/s1
InChIKeySJTWUBFMJFGENT-HKBUGEINSA-N
MW407.60 g/mol
LogP3.84
Rot. Bonds11

About 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 56949973) has the molecular formula C21H29NO3S2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID56949973
Molecular FormulaC21H29NO3S2
Molecular Weight407.60 g/mol
Exact Mass407.16
IUPAC Name4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C21H29NO3S2/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(26)22(18)11-13-27-12-3-6-21(24)25/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,24,25)/b9-7+/t18-,19+/m0/s1
InChIKeySJTWUBFMJFGENT-HKBUGEINSA-N
XLogP3.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.84
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10000670
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10004602
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10048720
4-[2-[(4S)-4-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10093793
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10319835
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10363310
7-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10431288
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 11744126
4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10001791
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10023506
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10026946
7-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10384865

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 56949973) is 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid is Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=S)N2CCSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is SJTWUBFMJFGENT-HKBUGEINSA-N. The full InChI is InChI=1S/C21H29NO3S2/c1-16-4-2-5-17(14-16)15-19(23)9-7-18-8-10-20(26)22(18)11-13-27-12-3-6-21(24)25/h2,4-5,7,9,14,18-19,23H,3,6,8,10-13,15H2,1H3,(H,24,25)/b9-7+/t18-,19+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 407.60 g/mol, XLogP of 3.84, 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)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 56949973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).