(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid

C11H13BrN2O3 — CID 55154383

IUPAC(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-6(2)9(11(16)17)14-10(15)8-4-3-7(12)5-13-8/h3-6,9H,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyYGLGNQOVMKYGPE-VIFPVBQESA-N
MW301.14 g/mol
LogP1.68
Rot. Bonds4

About (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 55154383) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID55154383
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-6(2)9(11(16)17)14-10(15)8-4-3-7(12)5-13-8/h3-6,9H,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyYGLGNQOVMKYGPE-VIFPVBQESA-N
XLogP1.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 26370111
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5-bromopyridine-2-carboxamide
CID 77038852
tert-butyl (2R)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoate
CID 80997627
(2S)-2-[(5-chloropyrazine-2-carbonyl)amino]-3-methylbutanoic acid
CID 107371470
5-bromo-N-(3-ethylpentan-2-yl)pyridine-2-carboxamide
CID 63837989
5-bromo-N-(1-cyanoethyl)pyridine-2-carboxamide
CID 62959350
(2R)-2-[(5-bromopyridine-2-carbonyl)amino]pentanoic acid
CID 107562920
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-2-phenylacetic acid
CID 103804582
5-bromo-N-[1-(4-bromophenyl)propan-2-yl]pyridine-2-carboxamide
CID 62953884
5-bromo-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 62954039
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 94903176
5-bromo-N-(2,3-dimethylbutyl)pyridine-2-carboxamide
CID 64596698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid (CID 55154383) is (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(Br)cn1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is YGLGNQOVMKYGPE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-6(2)9(11(16)17)14-10(15)8-4-3-7(12)5-13-8/h3-6,9H,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 55154383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).