[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate

C17H19NO4 — CID 54728543

IUPAC[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)cc(=O)[nH]1
InChIInChI=1S/C17H19NO4/c1-11(2)8-16(21)22-17(12-6-4-3-5-7-12)14-9-13(19)10-15(20)18-14/h3-7,9-11,17H,8H2,1-2H3,(H2,18,19,20)/t17-/m0/s1
InChIKeyATDHCZKCFPIQOT-KRWDZBQOSA-N
MW301.34 g/mol
LogP2.76
Rot. Bonds5

About [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate

[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate (PubChem CID 54728543) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
PubChem CID54728543
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)cc(=O)[nH]1
InChIInChI=1S/C17H19NO4/c1-11(2)8-16(21)22-17(12-6-4-3-5-7-12)14-9-13(19)10-15(20)18-14/h3-7,9-11,17H,8H2,1-2H3,(H2,18,19,20)/t17-/m0/s1
InChIKeyATDHCZKCFPIQOT-KRWDZBQOSA-N
XLogP2.76
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate?
The IUPAC name of [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate (CID 54728543) is [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate.
What is the SMILES notation for [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate?
The canonical SMILES for [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)cc(=O)[nH]1.
What is the InChIKey of [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate?
The InChIKey is ATDHCZKCFPIQOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(2)8-16(21)22-17(12-6-4-3-5-7-12)14-9-13(19)10-15(20)18-14/h3-7,9-11,17H,8H2,1-2H3,(H2,18,19,20)/t17-/m0/s1.
What are the key properties of [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate?
[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate has a molecular weight of 301.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate is sourced from PubChem (CID 54728543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).