7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid

C20H33NO5S — CID 22246895

IUPAC7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid
SMILESCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C20H33NO5S/c1-3-4-9-19(22)18-13-11-17(12-14-18)16-21(27(2,25)26)15-8-6-5-7-10-20(23)24/h11-14,19,22H,3-10,15-16H2,1-2H3,(H,23,24)
InChIKeyIAAMLVBDSVOJFM-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.71
Rot. Bonds14

About 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid

7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid (PubChem CID 22246895) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid
PubChem CID22246895
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Name7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid
SMILESCCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIInChI=1S/C20H33NO5S/c1-3-4-9-19(22)18-13-11-17(12-14-18)16-21(27(2,25)26)15-8-6-5-7-10-20(23)24/h11-14,19,22H,3-10,15-16H2,1-2H3,(H,23,24)
InChIKeyIAAMLVBDSVOJFM-UHFFFAOYSA-N
XLogP3.71
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
The IUPAC name of 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid (CID 22246895) is 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
The canonical SMILES for 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid is CCCCC(O)c1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1.
What is the InChIKey of 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
The InChIKey is IAAMLVBDSVOJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-3-4-9-19(22)18-13-11-17(12-14-18)16-21(27(2,25)26)15-8-6-5-7-10-20(23)24/h11-14,19,22H,3-10,15-16H2,1-2H3,(H,23,24).
What are the key properties of 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid?
7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid has a molecular weight of 399.55 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(1-hydroxypentyl)phenyl]methyl-methylsulfonylamino]heptanoic acid is sourced from PubChem (CID 22246895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).