2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid

C21H23NO6S — CID 90097281

IUPAC2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid
SMILESC[C@](Cc1ccccc1S(=O)(=O)O)(NC(=O)OCc1ccccc1)[C@@H]1C=CCO1
InChIInChI=1S/C21H23NO6S/c1-21(19-12-7-13-27-19,14-17-10-5-6-11-18(17)29(24,25)26)22-20(23)28-15-16-8-3-2-4-9-16/h2-12,19H,13-15H2,1H3,(H,22,23)(H,24,25,26)/t19-,21+/m0/s1
InChIKeyJIUXZIJYXFUUEY-PZJWPPBQSA-N
MW417.48 g/mol
LogP3.12
Rot. Bonds7

About 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid

2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid (PubChem CID 90097281) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid
PubChem CID90097281
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid
SMILESC[C@](Cc1ccccc1S(=O)(=O)O)(NC(=O)OCc1ccccc1)[C@@H]1C=CCO1
InChIInChI=1S/C21H23NO6S/c1-21(19-12-7-13-27-19,14-17-10-5-6-11-18(17)29(24,25)26)22-20(23)28-15-16-8-3-2-4-9-16/h2-12,19H,13-15H2,1H3,(H,22,23)(H,24,25,26)/t19-,21+/m0/s1
InChIKeyJIUXZIJYXFUUEY-PZJWPPBQSA-N
XLogP3.12
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid?
The IUPAC name of 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid (CID 90097281) is 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid is C[C@](Cc1ccccc1S(=O)(=O)O)(NC(=O)OCc1ccccc1)[C@@H]1C=CCO1.
What is the InChIKey of 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid?
The InChIKey is JIUXZIJYXFUUEY-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-21(19-12-7-13-27-19,14-17-10-5-6-11-18(17)29(24,25)26)22-20(23)28-15-16-8-3-2-4-9-16/h2-12,19H,13-15H2,1H3,(H,22,23)(H,24,25,26)/t19-,21+/m0/s1.
What are the key properties of 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid?
2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid has a molecular weight of 417.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2S)-2,5-dihydrofuran-2-yl]-2-(phenylmethoxycarbonylamino)propyl]benzenesulfonic acid is sourced from PubChem (CID 90097281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).