(2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid

C12H14BrFN2O4 — CID 167989135

IUPAC(2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid
SMILESC[C@H](F)[C@@H](NC(=O)CCn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H14BrFN2O4/c1-7(14)11(12(19)20)15-9(17)4-5-16-6-8(13)2-3-10(16)18/h2-3,6-7,11H,4-5H2,1H3,(H,15,17)(H,19,20)/t7-,11+/m0/s1
InChIKeyINMXCFBEEKFRCF-WRWORJQWSA-N
MW349.16 g/mol
LogP0.93
Rot. Bonds6

About (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid

(2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid (PubChem CID 167989135) has the molecular formula C12H14BrFN2O4 and a molecular weight of 349.16 g/mol. Its IUPAC name is (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid
PubChem CID167989135
Molecular FormulaC12H14BrFN2O4
Molecular Weight349.16 g/mol
Exact Mass348.01
IUPAC Name(2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid
SMILESC[C@H](F)[C@@H](NC(=O)CCn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C12H14BrFN2O4/c1-7(14)11(12(19)20)15-9(17)4-5-16-6-8(13)2-3-10(16)18/h2-3,6-7,11H,4-5H2,1H3,(H,15,17)(H,19,20)/t7-,11+/m0/s1
InChIKeyINMXCFBEEKFRCF-WRWORJQWSA-N
XLogP0.93
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid?
The IUPAC name of (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid (CID 167989135) is (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid.
What is the SMILES notation for (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid?
The canonical SMILES for (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid is C[C@H](F)[C@@H](NC(=O)CCn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid?
The InChIKey is INMXCFBEEKFRCF-WRWORJQWSA-N. The full InChI is InChI=1S/C12H14BrFN2O4/c1-7(14)11(12(19)20)15-9(17)4-5-16-6-8(13)2-3-10(16)18/h2-3,6-7,11H,4-5H2,1H3,(H,15,17)(H,19,20)/t7-,11+/m0/s1.
What are the key properties of (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid?
(2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid has a molecular weight of 349.16 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(5-bromo-2-oxo-1-pyridinyl)propanoylamino]-3-fluorobutanoic acid is sourced from PubChem (CID 167989135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).