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

C25H29NO5S — CID 57390636

IUPAC4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-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)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H29NO5S/c27-23(17-19-6-4-9-21(16-19)20-7-2-1-3-8-20)12-11-22-18-31-25(30)26(22)13-15-32-14-5-10-24(28)29/h1-4,6-9,11-12,16,22-23,27H,5,10,13-15,17-18H2,(H,28,29)/b12-11+/t22-,23+/m0/s1
InChIKeyYHJBLRWHDZKBEA-WANHOSFCSA-N
MW455.58 g/mol
LogP4.23
Rot. Bonds12

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

4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid (PubChem CID 57390636) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)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-phenylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid
PubChem CID57390636
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-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)Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H29NO5S/c27-23(17-19-6-4-9-21(16-19)20-7-2-1-3-8-20)12-11-22-18-31-25(30)26(22)13-15-32-14-5-10-24(28)29/h1-4,6-9,11-12,16,22-23,27H,5,10,13-15,17-18H2,(H,28,29)/b12-11+/t22-,23+/m0/s1
InChIKeyYHJBLRWHDZKBEA-WANHOSFCSA-N
XLogP4.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.23
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-phenylphenyl)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-phenylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid (CID 57390636) is 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)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-phenylphenyl)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-phenylphenyl)but-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)Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
The InChIKey is YHJBLRWHDZKBEA-WANHOSFCSA-N. The full InChI is InChI=1S/C25H29NO5S/c27-23(17-19-6-4-9-21(16-19)20-7-2-1-3-8-20)12-11-22-18-31-25(30)26(22)13-15-32-14-5-10-24(28)29/h1-4,6-9,11-12,16,22-23,27H,5,10,13-15,17-18H2,(H,28,29)/b12-11+/t22-,23+/m0/s1.
What are the key properties of 4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid?
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid has a molecular weight of 455.58 g/mol, XLogP of 4.23, 12 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-phenylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 57390636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).