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

C12H17BrN2O3 — CID 166224907

IUPAC3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H17BrN2O3/c1-4-12(2,6-10(16)17)14-11(18)9-5-8(13)7-15(9)3/h5,7H,4,6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyPXSSAAAAGGPJTQ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.16
Rot. Bonds5

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

3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 166224907) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID166224907
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H17BrN2O3/c1-4-12(2,6-10(16)17)14-11(18)9-5-8(13)7-15(9)3/h5,7H,4,6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyPXSSAAAAGGPJTQ-UHFFFAOYSA-N
XLogP2.16
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1-hydroxy-2-methylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 64555951
N-(1-amino-2-methylpropan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 63193827
N-[3-(aminomethyl)pentan-3-yl]-4-bromo-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119570119
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid
CID 119201669
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 64670742
2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473753
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063480
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid (CID 166224907) is 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid is CCC(C)(CC(=O)O)NC(=O)c1cc(Br)cn1C.
What is the InChIKey of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is PXSSAAAAGGPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-4-12(2,6-10(16)17)14-11(18)9-5-8(13)7-15(9)3/h5,7H,4,6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
3-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 317.18 g/mol, XLogP of 2.16, 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-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 166224907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).