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

C19H25NO5S — CID 10362346

IUPAC4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C19H25NO5S/c21-17(13-15-5-2-1-3-6-15)9-8-16-14-25-19(24)20(16)10-12-26-11-4-7-18(22)23/h1-3,5-6,8-9,16-17,21H,4,7,10-14H2,(H,22,23)/b9-8+/t16-,17+/m0/s1
InChIKeyNDXHKZREOPRWCR-IBHATUTGSA-N
MW379.48 g/mol
LogP2.57
Rot. Bonds11

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

4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid (PubChem CID 10362346) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
PubChem CID10362346
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIInChI=1S/C19H25NO5S/c21-17(13-15-5-2-1-3-6-15)9-8-16-14-25-19(24)20(16)10-12-26-11-4-7-18(22)23/h1-3,5-6,8-9,16-17,21H,4,7,10-14H2,(H,22,23)/b9-8+/t16-,17+/m0/s1
InChIKeyNDXHKZREOPRWCR-IBHATUTGSA-N
XLogP2.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.57
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-phenylbut-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-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid (CID 10362346) is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-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-phenylbut-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-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1ccccc1.
What is the InChIKey of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
The InChIKey is NDXHKZREOPRWCR-IBHATUTGSA-N. The full InChI is InChI=1S/C19H25NO5S/c21-17(13-15-5-2-1-3-6-15)9-8-16-14-25-19(24)20(16)10-12-26-11-4-7-18(22)23/h1-3,5-6,8-9,16-17,21H,4,7,10-14H2,(H,22,23)/b9-8+/t16-,17+/m0/s1.
What are the key properties of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.57, 11 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-phenylbut-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10362346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).