3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

C11H15BrN2O3 — CID 55105211

IUPAC3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCn1cc(Br)cc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C11H15BrN2O3/c1-3-14-6-8(12)4-9(14)10(15)13-5-7(2)11(16)17/h4,6-7H,3,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyDDZBBFZEAHSMAA-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.72
Rot. Bonds5

About 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 55105211) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID55105211
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCn1cc(Br)cc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C11H15BrN2O3/c1-3-14-6-8(12)4-9(14)10(15)13-5-7(2)11(16)17/h4,6-7H,3,5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyDDZBBFZEAHSMAA-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-1-ethyl-N-[(2R)-2-(ethylamino)propyl]pyrrole-2-carboxamide
CID 120654243
4-bromo-1-ethyl-N-(4-hydroxy-2-methylbutyl)pyrrole-2-carboxamide
CID 66106842
4-bromo-N-[2-(dimethylamino)-3-methylbutyl]-1-ethylpyrrole-2-carboxamide
CID 61249801
(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694679
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
N-(2-amino-2-phenylethyl)-4-bromo-1-ethylpyrrole-2-carboxamide;hydrochloride
CID 119527518
4-bromo-N-(2,2-dimethylbutyl)-1-ethylpyrrole-2-carboxamide
CID 103461921
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832158

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (CID 55105211) is 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is CCn1cc(Br)cc1C(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is DDZBBFZEAHSMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-3-14-6-8(12)4-9(14)10(15)13-5-7(2)11(16)17/h4,6-7H,3,5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 303.16 g/mol, XLogP of 1.72, 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-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 55105211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).