2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid

C19H28N2O5S — CID 141352120

IUPAC2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(C2CC2)c(S(=O)(=O)CC(C)C)n1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-5-19(6-2,18(23)24)21-16(22)15-10-9-14(13-7-8-13)17(20-15)27(25,26)11-12(3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyJXLDHRKGMNHATN-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.76
Rot. Bonds9

About 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid

2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid (PubChem CID 141352120) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid
PubChem CID141352120
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(C2CC2)c(S(=O)(=O)CC(C)C)n1)C(=O)O
InChIInChI=1S/C19H28N2O5S/c1-5-19(6-2,18(23)24)21-16(22)15-10-9-14(13-7-8-13)17(20-15)27(25,26)11-12(3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyJXLDHRKGMNHATN-UHFFFAOYSA-N
XLogP2.76
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid (CID 141352120) is 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1ccc(C2CC2)c(S(=O)(=O)CC(C)C)n1)C(=O)O.
What is the InChIKey of 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
The InChIKey is JXLDHRKGMNHATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-19(6-2,18(23)24)21-16(22)15-10-9-14(13-7-8-13)17(20-15)27(25,26)11-12(3)4/h9-10,12-13H,5-8,11H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 141352120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).