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

C12H17BrN2O3 — CID 43639540

IUPAC2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCCn1cc(Br)cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H17BrN2O3/c1-4-15-6-8(13)5-9(15)11(16)14-10(7(2)3)12(17)18/h5-7,10H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyGINREZYVQXFYRM-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.11
Rot. Bonds5

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

2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43639540) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43639540
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCCn1cc(Br)cc1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H17BrN2O3/c1-4-15-6-8(13)5-9(15)11(16)14-10(7(2)3)12(17)18/h5-7,10H,4H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyGINREZYVQXFYRM-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43640119
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-ethylpyrrole-2-carboxamide
CID 120508288
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832158
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-1-ethyl-N-hexan-2-ylpyrrole-2-carboxamide
CID 62199870
4-bromo-1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 61247043
4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide
CID 104854910
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529149
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694679
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 43639540) is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CCn1cc(Br)cc1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is GINREZYVQXFYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-4-15-6-8(13)5-9(15)11(16)14-10(7(2)3)12(17)18/h5-7,10H,4H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 317.18 g/mol, XLogP of 2.11, 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-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43639540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).