[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate

C16H23N3O7S — CID 130408949

IUPAC[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H23N3O7S/c1-10(20)25-16(5,6)13(21)19-27(23,24)11-7-8-12(17-9-11)18-14(22)26-15(2,3)4/h7-9H,1-6H3,(H,19,21)(H,17,18,22)
InChIKeySJJJGRLJFUGDFV-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.58
Rot. Bonds5

About [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate

[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate (PubChem CID 130408949) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate
PubChem CID130408949
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Name[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H23N3O7S/c1-10(20)25-16(5,6)13(21)19-27(23,24)11-7-8-12(17-9-11)18-14(22)26-15(2,3)4/h7-9H,1-6H3,(H,19,21)(H,17,18,22)
InChIKeySJJJGRLJFUGDFV-UHFFFAOYSA-N
XLogP1.58
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(1-chloroethyl)-2-pyridinyl]carbamate
CID 178071288
tert-butyl N-(5-propan-2-yloxy-2-pyridinyl)carbamate
CID 70798094
tert-butyl N-[5-(1-methylsulfonylpropan-2-ylamino)-2-pyridinyl]carbamate
CID 103936587
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate
CID 18549242
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
CID 174419990
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate
CID 162592450
tert-butyl N-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-pyridinyl]carbamate
CID 107243135
tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]propanoic acid
CID 125456291

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate (CID 130408949) is [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is SJJJGRLJFUGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-10(20)25-16(5,6)13(21)19-27(23,24)11-7-8-12(17-9-11)18-14(22)26-15(2,3)4/h7-9H,1-6H3,(H,19,21)(H,17,18,22).
What are the key properties of [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate?
[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 401.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 130408949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).