4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid

C18H27N2O5PS — CID 10024792

IUPAC4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid
SMILESO=C1NC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSCP(=O)(O)O
InChIInChI=1S/C18H27N2O5PS/c21-17(12-15-6-2-1-3-7-15)9-8-16-13-19-18(22)20(16)10-4-5-11-27-14-26(23,24)25/h1-3,6-9,16-17,21H,4-5,10-14H2,(H,19,22)(H2,23,24,25)/b9-8+/t16-,17?/m0/s1
InChIKeyKTIOZJJYQWUOPS-SJEWLHAFSA-N
MW414.46 g/mol
LogP2.19
Rot. Bonds11

About 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid

4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid (PubChem CID 10024792) has the molecular formula C18H27N2O5PS and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid.

Molecular Properties

Compound Name4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid
PubChem CID10024792
Molecular FormulaC18H27N2O5PS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid
SMILESO=C1NC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSCP(=O)(O)O
InChIInChI=1S/C18H27N2O5PS/c21-17(12-15-6-2-1-3-7-15)9-8-16-13-19-18(22)20(16)10-4-5-11-27-14-26(23,24)25/h1-3,6-9,16-17,21H,4-5,10-14H2,(H,19,22)(H2,23,24,25)/b9-8+/t16-,17?/m0/s1
InChIKeyKTIOZJJYQWUOPS-SJEWLHAFSA-N
XLogP2.19
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.19
H-Bond Donors ≤ 54
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid?
The IUPAC name of 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid (CID 10024792) is 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid.
What is the SMILES notation for 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid?
The canonical SMILES for 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid is O=C1NC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSCP(=O)(O)O.
What is the InChIKey of 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid?
The InChIKey is KTIOZJJYQWUOPS-SJEWLHAFSA-N. The full InChI is InChI=1S/C18H27N2O5PS/c21-17(12-15-6-2-1-3-7-15)9-8-16-13-19-18(22)20(16)10-4-5-11-27-14-26(23,24)25/h1-3,6-9,16-17,21H,4-5,10-14H2,(H,19,22)(H2,23,24,25)/b9-8+/t16-,17?/m0/s1.
What are the key properties of 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid?
4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid has a molecular weight of 414.46 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid is sourced from PubChem (CID 10024792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).