2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid

C14H22N2O5 — CID 107853573

IUPAC2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(NC(CO)(CO)CO)n1
InChIInChI=1S/C14H22N2O5/c1-13(2,3)10-4-9(12(20)21)5-11(15-10)16-14(6-17,7-18)8-19/h4-5,17-19H,6-8H2,1-3H3,(H,15,16)(H,20,21)
InChIKeyYEOXWWSJDJSXOH-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.20
Rot. Bonds6

About 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid

2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid (PubChem CID 107853573) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid
PubChem CID107853573
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(NC(CO)(CO)CO)n1
InChIInChI=1S/C14H22N2O5/c1-13(2,3)10-4-9(12(20)21)5-11(15-10)16-14(6-17,7-18)8-19/h4-5,17-19H,6-8H2,1-3H3,(H,15,16)(H,20,21)
InChIKeyYEOXWWSJDJSXOH-UHFFFAOYSA-N
XLogP0.20
TPSA122.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid (CID 107853573) is 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid is CC(C)(C)c1cc(C(=O)O)cc(NC(CO)(CO)CO)n1.
What is the InChIKey of 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is YEOXWWSJDJSXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2,3)10-4-9(12(20)21)5-11(15-10)16-14(6-17,7-18)8-19/h4-5,17-19H,6-8H2,1-3H3,(H,15,16)(H,20,21).
What are the key properties of 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid?
2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.20, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 107853573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).