(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid

C11H13FN2O3 — CID 103804178

IUPAC(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)nc1)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-6(2)9(11(16)17)14-10(15)7-3-4-8(12)13-5-7/h3-6,9H,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyIIEKEVYEVJXOOU-VIFPVBQESA-N
MW240.23 g/mol
LogP1.06
Rot. Bonds4

About (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 103804178) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID103804178
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(F)nc1)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-6(2)9(11(16)17)14-10(15)7-3-4-8(12)13-5-7/h3-6,9H,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyIIEKEVYEVJXOOU-VIFPVBQESA-N
XLogP1.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 30066832
2-[(6-chloropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 43091866
methyl 2-[(6-fluoropyridine-3-carbonyl)amino]propanoate
CID 63977637
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2R)-3-methyl-2-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 119368692
N-(4-amino-4-oxobutan-2-yl)-6-fluoropyridine-3-carboxamide
CID 115674679
3-hydroxy-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 16784411
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
2-[(6-bromopyridine-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 66465881
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
N-(1-cyclobutylethyl)-6-fluoropyridine-3-carboxamide
CID 115769021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid (CID 103804178) is (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(F)nc1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is IIEKEVYEVJXOOU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-6(2)9(11(16)17)14-10(15)7-3-4-8(12)13-5-7/h3-6,9H,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 103804178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).