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

C13H19BrN2O3 — CID 43640119

IUPAC2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cc(Br)cn1C(C)C)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-7(2)11(13(18)19)15-12(17)10-5-9(14)6-16(10)8(3)4/h5-8,11H,1-4H3,(H,15,17)(H,18,19)
InChIKeyODZYGXOAEXRKHR-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.67
Rot. Bonds5

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

2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43640119) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43640119
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cc(Br)cn1C(C)C)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-7(2)11(13(18)19)15-12(17)10-5-9(14)6-16(10)8(3)4/h5-8,11H,1-4H3,(H,15,17)(H,18,19)
InChIKeyODZYGXOAEXRKHR-UHFFFAOYSA-N
XLogP2.67
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
N-(1-amino-3-methylbutan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 65191182
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63529150
5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
CID 82855293
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 55222608
N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63888921
4-bromo-N-(4-bromophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640158
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
CID 63929907
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrole-2-carboxamide
CID 103868655

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 43640119) is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1cc(Br)cn1C(C)C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is ODZYGXOAEXRKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-7(2)11(13(18)19)15-12(17)10-5-9(14)6-16(10)8(3)4/h5-8,11H,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 331.21 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43640119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).