2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid

C12H18N2O4S — CID 70059899

IUPAC2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid
SMILESCCS(=O)(=O)N(c1ccccn1)C(C(=O)O)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-4-19(17,18)14(10-7-5-6-8-13-10)11(9(2)3)12(15)16/h5-9,11H,4H2,1-3H3,(H,15,16)
InChIKeyAXEPYVWEVXMYPP-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.35
Rot. Bonds6

About 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid

2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid (PubChem CID 70059899) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid
PubChem CID70059899
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid
SMILESCCS(=O)(=O)N(c1ccccn1)C(C(=O)O)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-4-19(17,18)14(10-7-5-6-8-13-10)11(9(2)3)12(15)16/h5-9,11H,4H2,1-3H3,(H,15,16)
InChIKeyAXEPYVWEVXMYPP-UHFFFAOYSA-N
XLogP1.35
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid (CID 70059899) is 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid is CCS(=O)(=O)N(c1ccccn1)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is AXEPYVWEVXMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-19(17,18)14(10-7-5-6-8-13-10)11(9(2)3)12(15)16/h5-9,11H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid?
2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfonyl(pyridin-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 70059899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).