Spf-32629A

C17H19NO4 — CID 54687215

IUPAC[(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=CC(=O)N2)O
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)
InChIKeyATDHCZKCFPIQOT-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.20
Rot. Bonds6

About Spf-32629A

Spf-32629A (PubChem CID 54687215) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate.

Molecular Properties

Compound NameSpf-32629A
PubChem CID54687215
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=CC(=O)N2)O
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)
InChIKeyATDHCZKCFPIQOT-UHFFFAOYSA-N
XLogP2.20
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity487

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Berkeleyamide C
CID 24879403
Spf-32629B
CID 54684614
Penipyridone E
CID 132525201
[[1-(2-Hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate
CID 134144377
[(R)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
CID 54728544
4-hydroxy-6-[(S)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 54728545
4-hydroxy-6-[(R)-3-methylbutanoyloxy(phenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 54728546
[3-Ethoxy-3-oxo-2-[(2-phenylacetyl)amino]prop-1-enyl] benzoate
CID 227270
(E)-3-(1-Benzyloxymethyl-pentadecylcarbamoyl)-acrylic acid
CID 44329494
[(S)-(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate
CID 54728543
[(S)-[5-carbamoyl-1-(2-methoxyethyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate
CID 164617612
[(S)-[5-carbamoyl-1-(2-hydroxyethyl)-4-oxo-2-pyridinyl]-phenylmethyl] 3-methylbutanoate
CID 164623634

Frequently Asked Questions

What is the IUPAC name of Spf-32629A?
The IUPAC name of Spf-32629A (CID 54687215) is [(4-hydroxy-6-oxo-1H-pyridin-2-yl)-phenylmethyl] 3-methylbutanoate.
What is the SMILES notation for Spf-32629A?
The canonical SMILES for Spf-32629A is CC(C)CC(=O)OC(C1=CC=CC=C1)C2=CC(=CC(=O)N2)O.
What is the InChIKey of Spf-32629A?
The InChIKey is ATDHCZKCFPIQOT-UHFFFAOYSA-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).
What are the key properties of Spf-32629A?
Spf-32629A has a molecular weight of 301.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Spf-32629A is sourced from PubChem (CID 54687215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).