tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate

C18H28N2O7S — CID 10597997

IUPACtert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
SMILESCOc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C18H28N2O7S/c1-12(2)11-15(16(21)19-23)20(17(22)27-18(3,4)5)28(24,25)14-9-7-13(26-6)8-10-14/h7-10,12,15,23H,11H2,1-6H3,(H,19,21)
InChIKeyRBFALCZXPROMIB-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.54
Rot. Bonds7

About tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate

tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate (PubChem CID 10597997) has the molecular formula C18H28N2O7S and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
PubChem CID10597997
Molecular FormulaC18H28N2O7S
Molecular Weight416.50 g/mol
Exact Mass416.16
IUPAC Nametert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate
SMILESCOc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)NO)cc1
InChIInChI=1S/C18H28N2O7S/c1-12(2)11-15(16(21)19-23)20(17(22)27-18(3,4)5)28(24,25)14-9-7-13(26-6)8-10-14/h7-10,12,15,23H,11H2,1-6H3,(H,19,21)
InChIKeyRBFALCZXPROMIB-UHFFFAOYSA-N
XLogP2.54
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-4-methylpentanamide
CID 22907097
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4-methylpentanamide
CID 22907176
methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenyl-3-thiophen-3-ylbutanoate
CID 54187385
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
tert-butyl (2S)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 11827451
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4,4-dimethylpentanamide
CID 10526209
(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid
CID 174361392
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate (CID 10597997) is tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate is COc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(CC(C)C)C(=O)NO)cc1.
What is the InChIKey of tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate?
The InChIKey is RBFALCZXPROMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7S/c1-12(2)11-15(16(21)19-23)20(17(22)27-18(3,4)5)28(24,25)14-9-7-13(26-6)8-10-14/h7-10,12,15,23H,11H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate?
tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate has a molecular weight of 416.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]-N-(4-methoxyphenyl)sulfonylcarbamate is sourced from PubChem (CID 10597997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).