4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid

C22H31NO5S — CID 10320021

IUPAC4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESCCCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C22H31NO5S/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-28-22(27)23(19)11-13-29-12-4-8-21(25)26/h3,6-7,9-10,14,19-20,24H,2,4-5,8,11-13,15-16H2,1H3,(H,25,26)/b10-9+/t19-,20+/m0/s1
InChIKeyPHPSNQYNGUADLO-ILXKITPQSA-N
MW421.56 g/mol
LogP3.52
Rot. Bonds13

About 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid

4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid (PubChem CID 10320021) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
PubChem CID10320021
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESCCCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1
InChIInChI=1S/C22H31NO5S/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-28-22(27)23(19)11-13-29-12-4-8-21(25)26/h3,6-7,9-10,14,19-20,24H,2,4-5,8,11-13,15-16H2,1H3,(H,25,26)/b10-9+/t19-,20+/m0/s1
InChIKeyPHPSNQYNGUADLO-ILXKITPQSA-N
XLogP3.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid (CID 10320021) is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid is CCCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1.
What is the InChIKey of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
The InChIKey is PHPSNQYNGUADLO-ILXKITPQSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-2-5-17-6-3-7-18(14-17)15-20(24)10-9-19-16-28-22(27)23(19)11-13-29-12-4-8-21(25)26/h3,6-7,9-10,14,19-20,24H,2,4-5,8,11-13,15-16H2,1H3,(H,25,26)/b10-9+/t19-,20+/m0/s1.
What are the key properties of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid has a molecular weight of 421.56 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10320021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).