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

C13H19BrN2O3 — CID 79792804

IUPAC2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-4-6-16-8-9(14)7-10(16)11(17)15-13(3,5-2)12(18)19/h7-8H,4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyMUSNFDXZHOZWOD-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.64
Rot. Bonds6

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

2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 79792804) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID79792804
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-4-6-16-8-9(14)7-10(16)11(17)15-13(3,5-2)12(18)19/h7-8H,4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyMUSNFDXZHOZWOD-UHFFFAOYSA-N
XLogP2.64
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 79792812
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propylpyrrole-2-carboxamide
CID 107857541
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261690
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
CID 113478915
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid
CID 114144339
4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
CID 107864120
4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 54950997
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid (CID 79792804) is 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid is CCCn1cc(Br)cc1C(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is MUSNFDXZHOZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-4-6-16-8-9(14)7-10(16)11(17)15-13(3,5-2)12(18)19/h7-8H,4-6H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid?
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 331.21 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).