3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid

C22H26N4O7S — CID 18176745

IUPAC3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CC)C(=O)O)cc3)OC2=O)cc1
InChIInChI=1S/C22H26N4O7S/c1-2-34(30,31)25-19(21(27)28)11-14-3-9-17(10-4-14)32-13-18-12-26(22(29)33-18)16-7-5-15(6-8-16)20(23)24/h3-10,18-19,25H,2,11-13H2,1H3,(H3,23,24)(H,27,28)
InChIKeyYLGZFUSNKJXOAG-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.31
Rot. Bonds11

About 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid

3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid (PubChem CID 18176745) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid
PubChem CID18176745
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Name3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CC)C(=O)O)cc3)OC2=O)cc1
InChIInChI=1S/C22H26N4O7S/c1-2-34(30,31)25-19(21(27)28)11-14-3-9-17(10-4-14)32-13-18-12-26(22(29)33-18)16-7-5-15(6-8-16)20(23)24/h3-10,18-19,25H,2,11-13H2,1H3,(H3,23,24)(H,27,28)
InChIKeyYLGZFUSNKJXOAG-UHFFFAOYSA-N
XLogP1.31
TPSA172.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid?
The IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid (CID 18176745) is 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid is [H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CC)C(=O)O)cc3)OC2=O)cc1.
What is the InChIKey of 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid?
The InChIKey is YLGZFUSNKJXOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7S/c1-2-34(30,31)25-19(21(27)28)11-14-3-9-17(10-4-14)32-13-18-12-26(22(29)33-18)16-7-5-15(6-8-16)20(23)24/h3-10,18-19,25H,2,11-13H2,1H3,(H3,23,24)(H,27,28).
What are the key properties of 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid?
3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid has a molecular weight of 490.54 g/mol, XLogP of 1.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(ethylsulfonylamino)propanoic acid is sourced from PubChem (CID 18176745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).