3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid

C25H31FN2O5 — CID 24795117

IUPAC3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)c1cccn(Cc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C25H31FN2O5/c1-5-17(23(32)27-20(13-22(30)31)21(29)14-26)18-10-8-12-28(24(18)33)15-16-9-6-7-11-19(16)25(2,3)4/h6-12,17,20H,5,13-15H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyMTSCHIFIEBFGPK-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.19
Rot. Bonds10

About 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid

3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid (PubChem CID 24795117) has the molecular formula C25H31FN2O5 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid
PubChem CID24795117
Molecular FormulaC25H31FN2O5
Molecular Weight458.53 g/mol
Exact Mass458.22
IUPAC Name3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)c1cccn(Cc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C25H31FN2O5/c1-5-17(23(32)27-20(13-22(30)31)21(29)14-26)18-10-8-12-28(24(18)33)15-16-9-6-7-11-19(16)25(2,3)4/h6-12,17,20H,5,13-15H2,1-4H3,(H,27,32)(H,30,31)
InChIKeyMTSCHIFIEBFGPK-UHFFFAOYSA-N
XLogP3.19
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid (CID 24795117) is 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CF)c1cccn(Cc2ccccc2C(C)(C)C)c1=O.
What is the InChIKey of 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is MTSCHIFIEBFGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5/c1-5-17(23(32)27-20(13-22(30)31)21(29)14-26)18-10-8-12-28(24(18)33)15-16-9-6-7-11-19(16)25(2,3)4/h6-12,17,20H,5,13-15H2,1-4H3,(H,27,32)(H,30,31).
What are the key properties of 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid?
3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 458.53 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(2-tert-butylphenyl)methyl]-2-oxo-3-pyridinyl]butanoylamino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 24795117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).