3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane

C14H22FN3O4 — CID 178095613

IUPAC3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane
SMILESCC.COc1c(CC(N)C(=O)O)nc(F)c(NC(C)=O)c1C
InChIInChI=1S/C12H16FN3O4.C2H6/c1-5-9(15-6(2)17)11(13)16-8(10(5)20-3)4-7(14)12(18)19;1-2/h7H,4,14H2,1-3H3,(H,15,17)(H,18,19);1-2H3
InChIKeyNSACHUKWNVUOAK-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.48
Rot. Bonds5

About 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane

3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane (PubChem CID 178095613) has the molecular formula C14H22FN3O4 and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane.

Molecular Properties

Compound Name3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane
PubChem CID178095613
Molecular FormulaC14H22FN3O4
Molecular Weight315.35 g/mol
Exact Mass315.16
IUPAC Name3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane
SMILESCC.COc1c(CC(N)C(=O)O)nc(F)c(NC(C)=O)c1C
InChIInChI=1S/C12H16FN3O4.C2H6/c1-5-9(15-6(2)17)11(13)16-8(10(5)20-3)4-7(14)12(18)19;1-2/h7H,4,14H2,1-3H3,(H,15,17)(H,18,19);1-2H3
InChIKeyNSACHUKWNVUOAK-UHFFFAOYSA-N
XLogP1.48
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane 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-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane?
The IUPAC name of 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane (CID 178095613) is 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane.
What is the SMILES notation for 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane?
The canonical SMILES for 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane is CC.COc1c(CC(N)C(=O)O)nc(F)c(NC(C)=O)c1C.
What is the InChIKey of 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane?
The InChIKey is NSACHUKWNVUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4.C2H6/c1-5-9(15-6(2)17)11(13)16-8(10(5)20-3)4-7(14)12(18)19;1-2/h7H,4,14H2,1-3H3,(H,15,17)(H,18,19);1-2H3.
What are the key properties of 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane?
3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane has a molecular weight of 315.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-6-fluoro-3-methoxy-4-methyl-2-pyridinyl)-2-aminopropanoic acid;ethane is sourced from PubChem (CID 178095613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).