4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

C11H15BrN2O3 — CID 81063480

IUPAC4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(Br)cn1C)CC(=O)O
InChIInChI=1S/C11H15BrN2O3/c1-7(3-10(15)16)5-13-11(17)9-4-8(12)6-14(9)2/h4,6-7H,3,5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyJIAHDBABCLBAAH-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.63
Rot. Bonds5

About 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid

4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81063480) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81063480
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(Br)cn1C)CC(=O)O
InChIInChI=1S/C11H15BrN2O3/c1-7(3-10(15)16)5-13-11(17)9-4-8(12)6-14(9)2/h4,6-7H,3,5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyJIAHDBABCLBAAH-UHFFFAOYSA-N
XLogP1.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473753
4-bromo-1-methyl-N-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrole-2-carboxamide
CID 71986188
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
4-bromo-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 63294689
4-bromo-N-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-1-methylpyrrole-2-carboxamide
CID 97228400
N-(4-amino-4-oxobutan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 115666649
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 81063480) is 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1cc(Br)cn1C)CC(=O)O.
What is the InChIKey of 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is JIAHDBABCLBAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-7(3-10(15)16)5-13-11(17)9-4-8(12)6-14(9)2/h4,6-7H,3,5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 303.16 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81063480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).