[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate

C14H20N2O6S — CID 53241381

IUPAC[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate
SMILESCC(C)C(=O)ON(C(=O)OC(C)(C)C)S(=O)(=O)c1cccnc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)12(17)22-16(13(18)21-14(3,4)5)23(19,20)11-7-6-8-15-9-11/h6-10H,1-5H3
InChIKeyLAOHCRCWEJJRKQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.12
Rot. Bonds3

About [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate

[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate (PubChem CID 53241381) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate
PubChem CID53241381
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate
SMILESCC(C)C(=O)ON(C(=O)OC(C)(C)C)S(=O)(=O)c1cccnc1
InChIInChI=1S/C14H20N2O6S/c1-10(2)12(17)22-16(13(18)21-14(3,4)5)23(19,20)11-7-6-8-15-9-11/h6-10H,1-5H3
InChIKeyLAOHCRCWEJJRKQ-UHFFFAOYSA-N
XLogP2.12
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2,2-dimethylpropanoate
CID 53241380
[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-methylpropanoate
CID 53241187
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660
tert-butyl N-(2-aminoethyl)-N-pyridin-3-ylcarbamate
CID 83717033
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 163661402
tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
CID 103894812
tert-butyl N-methyl-N-[2-(methylamino)-2-pyridin-3-ylethyl]carbamate
CID 116861299
N-(1-amino-2-methylpropan-2-yl)-N-ethylpyridine-3-sulfonamide
CID 62010247
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 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 91444304
tert-butyl N-methyl-N-[(E)-5-pyridin-3-ylpent-4-en-2-yl]carbamate
CID 22144483

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate (CID 53241381) is [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate is CC(C)C(=O)ON(C(=O)OC(C)(C)C)S(=O)(=O)c1cccnc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate?
The InChIKey is LAOHCRCWEJJRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-10(2)12(17)22-16(13(18)21-14(3,4)5)23(19,20)11-7-6-8-15-9-11/h6-10H,1-5H3.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate?
[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate has a molecular weight of 344.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2-methylpropanoate is sourced from PubChem (CID 53241381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).