4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid

C18H26N2O6S — CID 146089936

IUPAC4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
SMILESC/C(=N\OCC1CCOC1)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O6S/c1-14(19-26-13-15-9-11-25-12-15)16-5-7-17(8-6-16)27(23,24)20(2)10-3-4-18(21)22/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,22)/b19-14+
InChIKeyQUIJCXONWHLKIB-XMHGGMMESA-N
MW398.48 g/mol
LogP1.95
Rot. Bonds10

About 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid

4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 146089936) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
PubChem CID146089936
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
SMILESC/C(=N\OCC1CCOC1)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O6S/c1-14(19-26-13-15-9-11-25-12-15)16-5-7-17(8-6-16)27(23,24)20(2)10-3-4-18(21)22/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,22)/b19-14+
InChIKeyQUIJCXONWHLKIB-XMHGGMMESA-N
XLogP1.95
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid (CID 146089936) is 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid is C/C(=N\OCC1CCOC1)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is QUIJCXONWHLKIB-XMHGGMMESA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-14(19-26-13-15-9-11-25-12-15)16-5-7-17(8-6-16)27(23,24)20(2)10-3-4-18(21)22/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,22)/b19-14+.
What are the key properties of 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid?
4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 398.48 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 146089936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).