[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate

C14H27NO7S — CID 170985901

IUPAC[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate
SMILESCC(=O)OCC(CCCN(C)C(=O)OC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C14H27NO7S/c1-11(16)20-10-12(22-23(6,18)19)8-7-9-15(5)13(17)21-14(2,3)4/h12H,7-10H2,1-6H3
InChIKeyILLMQSUOHZDYFJ-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.54
Rot. Bonds8

About [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate

[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate (PubChem CID 170985901) has the molecular formula C14H27NO7S and a molecular weight of 353.44 g/mol. Its IUPAC name is [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate.

Molecular Properties

Compound Name[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate
PubChem CID170985901
Molecular FormulaC14H27NO7S
Molecular Weight353.44 g/mol
Exact Mass353.15
IUPAC Name[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate
SMILESCC(=O)OCC(CCCN(C)C(=O)OC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C14H27NO7S/c1-11(16)20-10-12(22-23(6,18)19)8-7-9-15(5)13(17)21-14(2,3)4/h12H,7-10H2,1-6H3
InChIKeyILLMQSUOHZDYFJ-UHFFFAOYSA-N
XLogP1.54
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] acetate
CID 170985950
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-(2-methylsulfonylethyl)carbamate
CID 23061773
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
CID 165036661
tert-butyl N-(3-amino-4,4-dimethylpentyl)-N-methylcarbamate
CID 155943485
tert-butyl N-[3-[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]propyl]-N-methylcarbamate
CID 119037331
tert-butyl N-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]propyl]-N-methylcarbamate
CID 100654760
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568

Frequently Asked Questions

What is the IUPAC name of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate?
The IUPAC name of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate (CID 170985901) is [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate.
What is the SMILES notation for [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate?
The canonical SMILES for [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate is CC(=O)OCC(CCCN(C)C(=O)OC(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate?
The InChIKey is ILLMQSUOHZDYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO7S/c1-11(16)20-10-12(22-23(6,18)19)8-7-9-15(5)13(17)21-14(2,3)4/h12H,7-10H2,1-6H3.
What are the key properties of [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate?
[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate has a molecular weight of 353.44 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylsulfonyloxypentyl] acetate is sourced from PubChem (CID 170985901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).