methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate

C13H20N2O4S — CID 60890946

IUPACmethyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
SMILESCOC(=O)C(NS(=O)(=O)CCc1ccncc1)C(C)C
InChIInChI=1S/C13H20N2O4S/c1-10(2)12(13(16)19-3)15-20(17,18)9-6-11-4-7-14-8-5-11/h4-5,7-8,10,12,15H,6,9H2,1-3H3
InChIKeySERONWDPBMGHNE-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.74
Rot. Bonds7

About methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate

methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate (PubChem CID 60890946) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
PubChem CID60890946
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
SMILESCOC(=O)C(NS(=O)(=O)CCc1ccncc1)C(C)C
InChIInChI=1S/C13H20N2O4S/c1-10(2)12(13(16)19-3)15-20(17,18)9-6-11-4-7-14-8-5-11/h4-5,7-8,10,12,15H,6,9H2,1-3H3
InChIKeySERONWDPBMGHNE-UHFFFAOYSA-N
XLogP0.74
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
N-(4-hydroxypentan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 113376640
methyl 3-methyl-2-(2-pyridin-4-ylethylamino)pentanoate
CID 126813614
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861
methyl 2-(2-pyridin-4-ylethylamino)propanoate
CID 61499767
methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
CID 43410348
methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate
CID 66115772
N-[1-(2-aminophenyl)ethyl]-2-pyridin-4-ylethanesulfonamide
CID 60892670
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
methyl 2-methyl-3-(2-pyridin-4-ylethylamino)butanoate
CID 79392378
(2S)-3-methyl-2-(2-phenylethylsulfonylamino)-N-(pyridin-3-ylmethyl)butanamide
CID 110348925

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate (CID 60890946) is methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate is COC(=O)C(NS(=O)(=O)CCc1ccncc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate?
The InChIKey is SERONWDPBMGHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(2)12(13(16)19-3)15-20(17,18)9-6-11-4-7-14-8-5-11/h4-5,7-8,10,12,15H,6,9H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate?
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate has a molecular weight of 300.38 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate is sourced from PubChem (CID 60890946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).