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

C13H19BrN2O3 — CID 64670742

IUPAC3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)n1cc(Br)cc1C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-8(2)16-7-9(14)5-10(16)12(19)15-13(3,4)6-11(17)18/h5,7-8H,6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeySRSZLENBNKZDRI-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.81
Rot. Bonds5

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

3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 64670742) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID64670742
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)n1cc(Br)cc1C(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-8(2)16-7-9(14)5-10(16)12(19)15-13(3,4)6-11(17)18/h5,7-8H,6H2,1-4H3,(H,15,19)(H,17,18)
InChIKeySRSZLENBNKZDRI-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
CID 63929907
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrole-2-carboxamide
CID 103868655
5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
CID 82855293
N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 114383747
4-bromo-N-[2-(methanesulfonamido)-2-methylpropyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63864747
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43640119
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115866879
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199
tert-butyl (2R)-2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]propanoate
CID 80999053

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 64670742) is 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)n1cc(Br)cc1C(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is SRSZLENBNKZDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-8(2)16-7-9(14)5-10(16)12(19)15-13(3,4)6-11(17)18/h5,7-8H,6H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 331.21 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).