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

C24H30N4O7S — CID 18176688

IUPAC2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CCCC)C(=O)O)cc3)OC2=O)cc1
InChIInChI=1S/C24H30N4O7S/c1-2-3-12-36(32,33)27-21(23(29)30)13-16-4-10-19(11-5-16)34-15-20-14-28(24(31)35-20)18-8-6-17(7-9-18)22(25)26/h4-11,20-21,27H,2-3,12-15H2,1H3,(H3,25,26)(H,29,30)
InChIKeySKBUESKIEVCVAU-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.09
Rot. Bonds13

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

2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 18176688) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
PubChem CID18176688
Molecular FormulaC24H30N4O7S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC Name2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CCCC)C(=O)O)cc3)OC2=O)cc1
InChIInChI=1S/C24H30N4O7S/c1-2-3-12-36(32,33)27-21(23(29)30)13-16-4-10-19(11-5-16)34-15-20-14-28(24(31)35-20)18-8-6-17(7-9-18)22(25)26/h4-11,20-21,27H,2-3,12-15H2,1H3,(H3,25,26)(H,29,30)
InChIKeySKBUESKIEVCVAU-UHFFFAOYSA-N
XLogP2.09
TPSA172.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.09
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 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (CID 18176688) is 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is [H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CCCC)C(=O)O)cc3)OC2=O)cc1.
What is the InChIKey of 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is SKBUESKIEVCVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-2-3-12-36(32,33)27-21(23(29)30)13-16-4-10-19(11-5-16)34-15-20-14-28(24(31)35-20)18-8-6-17(7-9-18)22(25)26/h4-11,20-21,27H,2-3,12-15H2,1H3,(H3,25,26)(H,29,30).
What are the key properties of 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 518.59 g/mol, XLogP of 2.09, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 18176688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).