2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

C11H13BrN2O3S — CID 62960210

IUPAC2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C11H13BrN2O3S/c1-18-5-4-9(11(16)17)14-10(15)8-3-2-7(12)6-13-8/h2-3,6,9H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVRBPYZKFVLMIFL-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.78
Rot. Bonds6

About 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 62960210) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID62960210
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(Br)cn1)C(=O)O
InChIInChI=1S/C11H13BrN2O3S/c1-18-5-4-9(11(16)17)14-10(15)8-3-2-7(12)6-13-8/h2-3,6,9H,4-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVRBPYZKFVLMIFL-UHFFFAOYSA-N
XLogP1.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-bromopyridine-2-carbonyl)amino]pentanoic acid
CID 107562920
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 94903176
(2S)-5-amino-2-[(5-bromopyridine-2-carbonyl)amino]-5-oxopentanoic acid
CID 62959310
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62958073
2-[(5-bromopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 3136476
2-[(5-bromopyridine-2-carbonyl)amino]-3-pyridin-4-ylpropanoic acid
CID 166373485
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719
5-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 26370111
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 55154383
methyl 2-[(5-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoate
CID 62959389

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 62960210) is 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(Br)cn1)C(=O)O.
What is the InChIKey of 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VRBPYZKFVLMIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-18-5-4-9(11(16)17)14-10(15)8-3-2-7(12)6-13-8/h2-3,6,9H,4-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 333.21 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 62960210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).