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

C26H34N4O7S — CID 18176711

IUPAC3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CCCCCC)C(=O)O)cc3)OC2=O)cc1
InChIInChI=1S/C26H34N4O7S/c1-2-3-4-5-14-38(34,35)29-23(25(31)32)15-18-6-12-21(13-7-18)36-17-22-16-30(26(33)37-22)20-10-8-19(9-11-20)24(27)28/h6-13,22-23,29H,2-5,14-17H2,1H3,(H3,27,28)(H,31,32)
InChIKeyHWMIPIVRMAXWHH-UHFFFAOYSA-N
MW546.65 g/mol
LogP2.87
Rot. Bonds15

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

3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid (PubChem CID 18176711) has the molecular formula C26H34N4O7S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid
PubChem CID18176711
Molecular FormulaC26H34N4O7S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CCCCCC)C(=O)O)cc3)OC2=O)cc1
InChIInChI=1S/C26H34N4O7S/c1-2-3-4-5-14-38(34,35)29-23(25(31)32)15-18-6-12-21(13-7-18)36-17-22-16-30(26(33)37-22)20-10-8-19(9-11-20)24(27)28/h6-13,22-23,29H,2-5,14-17H2,1H3,(H3,27,28)(H,31,32)
InChIKeyHWMIPIVRMAXWHH-UHFFFAOYSA-N
XLogP2.87
TPSA172.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(hexylsulfonylamino)propanoic acid?
The IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid (CID 18176711) is 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid is [H]/N=C(\N)c1ccc(N2CC(COc3ccc(CC(NS(=O)(=O)CCCCCC)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-(hexylsulfonylamino)propanoic acid?
The InChIKey is HWMIPIVRMAXWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O7S/c1-2-3-4-5-14-38(34,35)29-23(25(31)32)15-18-6-12-21(13-7-18)36-17-22-16-30(26(33)37-22)20-10-8-19(9-11-20)24(27)28/h6-13,22-23,29H,2-5,14-17H2,1H3,(H3,27,28)(H,31,32).
What are the key properties of 3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid?
3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(hexylsulfonylamino)propanoic acid has a molecular weight of 546.65 g/mol, XLogP of 2.87, 15 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-(hexylsulfonylamino)propanoic acid is sourced from PubChem (CID 18176711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).