(2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid

C13H17BrN2O4 — CID 61144242

IUPAC(2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)11(12(19)20)15-9(17)7-16-6-8(14)4-5-10(16)18/h4-6,11H,7H2,1-3H3,(H,15,17)(H,19,20)/t11-/m1/s1
InChIKeyKXVRCOXKNVAWJM-LLVKDONJSA-N
MW345.19 g/mol
LogP1.23
Rot. Bonds4

About (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61144242) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61144242
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name(2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1cc(Br)ccc1=O)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)11(12(19)20)15-9(17)7-16-6-8(14)4-5-10(16)18/h4-6,11H,7H2,1-3H3,(H,15,17)(H,19,20)/t11-/m1/s1
InChIKeyKXVRCOXKNVAWJM-LLVKDONJSA-N
XLogP1.23
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid (CID 61144242) is (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)Cn1cc(Br)ccc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is KXVRCOXKNVAWJM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,3)11(12(19)20)15-9(17)7-16-6-8(14)4-5-10(16)18/h4-6,11H,7H2,1-3H3,(H,15,17)(H,19,20)/t11-/m1/s1.
What are the key properties of (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).