4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid

C30H27NO6S — CID 87862266

IUPAC4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2)[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H27NO6S/c32-27(21-7-3-1-4-8-21)18-17-26-29(31(30(26)34)23-9-5-2-6-10-23)25-16-13-22(19-28(25)33)20-11-14-24(15-12-20)38(35,36)37/h1-16,19,26-27,29,32-33H,17-18H2,(H,35,36,37)/t26-,27+,29-/m1/s1
InChIKeyHXXWHENGAUSHPX-IUAQSZDVSA-N
MW529.61 g/mol
LogP5.52
Rot. Bonds8

About 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid

4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid (PubChem CID 87862266) has the molecular formula C30H27NO6S and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid
PubChem CID87862266
Molecular FormulaC30H27NO6S
Molecular Weight529.61 g/mol
Exact Mass529.16
IUPAC Name4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2)[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H27NO6S/c32-27(21-7-3-1-4-8-21)18-17-26-29(31(30(26)34)23-9-5-2-6-10-23)25-16-13-22(19-28(25)33)20-11-14-24(15-12-20)38(35,36)37/h1-16,19,26-27,29,32-33H,17-18H2,(H,35,36,37)/t26-,27+,29-/m1/s1
InChIKeyHXXWHENGAUSHPX-IUAQSZDVSA-N
XLogP5.52
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid?
The IUPAC name of 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid (CID 87862266) is 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid is O=C1[C@H](CC[C@H](O)c2ccccc2)[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2O)N1c1ccccc1.
What is the InChIKey of 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid?
The InChIKey is HXXWHENGAUSHPX-IUAQSZDVSA-N. The full InChI is InChI=1S/C30H27NO6S/c32-27(21-7-3-1-4-8-21)18-17-26-29(31(30(26)34)23-9-5-2-6-10-23)25-16-13-22(19-28(25)33)20-11-14-24(15-12-20)38(35,36)37/h1-16,19,26-27,29,32-33H,17-18H2,(H,35,36,37)/t26-,27+,29-/m1/s1.
What are the key properties of 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid?
4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid has a molecular weight of 529.61 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 87862266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).