4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

C18H19NO6 — CID 54728545

IUPAC4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)/t16-/m0/s1
InChIKeyRQSUJBPFSUWQSA-INIZCTEOSA-N
MW345.35 g/mol
LogP2.46
Rot. Bonds6

About 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 54728545) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID54728545
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)/t16-/m0/s1
InChIKeyRQSUJBPFSUWQSA-INIZCTEOSA-N
XLogP2.46
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 54728545) is 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is CC(C)CC(=O)O[C@@H](c1ccccc1)c1cc(O)c(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is RQSUJBPFSUWQSA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)/t16-/m0/s1.
What are the key properties of 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 54728545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).