[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C19H30N2O6S — CID 46685651

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C19H30N2O6S/c1-12(16(22)20-18(2,3)4)27-17(23)13-9-10-14(26-8)15(11-13)28(24,25)21-19(5,6)7/h9-12,21H,1-8H3,(H,20,22)
InChIKeyLMBHSCBLDDURJS-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.23
Rot. Bonds6

About [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 46685651) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID46685651
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C19H30N2O6S/c1-12(16(22)20-18(2,3)4)27-17(23)13-9-10-14(26-8)15(11-13)28(24,25)21-19(5,6)7/h9-12,21H,1-8H3,(H,20,22)
InChIKeyLMBHSCBLDDURJS-UHFFFAOYSA-N
XLogP2.23
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46811348
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46814646
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974481
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 8988403
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 46622578

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 46685651) is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)NC(C)(C)C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is LMBHSCBLDDURJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-12(16(22)20-18(2,3)4)27-17(23)13-9-10-14(26-8)15(11-13)28(24,25)21-19(5,6)7/h9-12,21H,1-8H3,(H,20,22).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 414.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 46685651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).