2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid

C13H19BrN2O3 — CID 65219933

IUPAC2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NCC(CC)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-3-5-16-8-10(14)6-11(16)12(17)15-7-9(4-2)13(18)19/h6,8-9H,3-5,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyMJVNZTOQDZRVGP-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.50
Rot. Bonds7

About 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid

2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid (PubChem CID 65219933) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
PubChem CID65219933
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NCC(CC)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-3-5-16-8-10(14)6-11(16)12(17)15-7-9(4-2)13(18)19/h6,8-9H,3-5,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyMJVNZTOQDZRVGP-UHFFFAOYSA-N
XLogP2.50
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid with MolForge

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Related Compounds

3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid
CID 114144339
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide
CID 113495836
4-bromo-N-[3-(butan-2-ylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 61022215
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473753
4-bromo-1-propyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 79351058
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-propylpyrrole-2-carboxamide
CID 115360482

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid (CID 65219933) is 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid is CCCn1cc(Br)cc1C(=O)NCC(CC)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
The InChIKey is MJVNZTOQDZRVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-3-5-16-8-10(14)6-11(16)12(17)15-7-9(4-2)13(18)19/h6,8-9H,3-5,7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid?
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid has a molecular weight of 331.21 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65219933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).