5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide

C18H30N2O5S — CID 89214735

IUPAC5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide
SMILESCc1cc(NC(=O)CC(C)CCNS(=O)(=O)C(C)(C)C)c(C)c(O)c1O
InChIInChI=1S/C18H30N2O5S/c1-11(7-8-19-26(24,25)18(4,5)6)9-15(21)20-14-10-12(2)16(22)17(23)13(14)3/h10-11,19,22-23H,7-9H2,1-6H3,(H,20,21)
InChIKeyXVMNOWRDYQXZIF-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.79
Rot. Bonds7

About 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide

5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide (PubChem CID 89214735) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide
PubChem CID89214735
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Name5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide
SMILESCc1cc(NC(=O)CC(C)CCNS(=O)(=O)C(C)(C)C)c(C)c(O)c1O
InChIInChI=1S/C18H30N2O5S/c1-11(7-8-19-26(24,25)18(4,5)6)9-15(21)20-14-10-12(2)16(22)17(23)13(14)3/h10-11,19,22-23H,7-9H2,1-6H3,(H,20,21)
InChIKeyXVMNOWRDYQXZIF-UHFFFAOYSA-N
XLogP2.79
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide?
The IUPAC name of 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide (CID 89214735) is 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide.
What is the SMILES notation for 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide?
The canonical SMILES for 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide is Cc1cc(NC(=O)CC(C)CCNS(=O)(=O)C(C)(C)C)c(C)c(O)c1O.
What is the InChIKey of 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide?
The InChIKey is XVMNOWRDYQXZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-11(7-8-19-26(24,25)18(4,5)6)9-15(21)20-14-10-12(2)16(22)17(23)13(14)3/h10-11,19,22-23H,7-9H2,1-6H3,(H,20,21).
What are the key properties of 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide?
5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide has a molecular weight of 386.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfonylamino)-N-(3,4-dihydroxy-2,5-dimethylphenyl)-3-methylpentanamide is sourced from PubChem (CID 89214735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).