2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid

C13H19BrN2O3 — CID 60831562

IUPAC2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H19BrN2O3/c1-8(2)15-6-10(14)5-11(15)13(19)16(9(3)4)7-12(17)18/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyALDRBJCIYFVZGB-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.77
Rot. Bonds5

About 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid

2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid (PubChem CID 60831562) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid
PubChem CID60831562
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H19BrN2O3/c1-8(2)15-6-10(14)5-11(15)13(19)16(9(3)4)7-12(17)18/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyALDRBJCIYFVZGB-UHFFFAOYSA-N
XLogP2.77
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
CID 54877538
4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
CID 43640140
4-bromo-N-methoxy-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 60954917
4-bromo-N-ethyl-N-(2-methylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43641536
4-bromo-N-methyl-N-pentan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 43641769
4-bromo-N-(2-methoxypropyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 112754506
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid
CID 119203379
4-bromo-N-ethyl-1-propan-2-yl-N-pyridin-4-ylpyrrole-2-carboxamide
CID 103707553
4-bromo-N-cyclobutyl-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115661025
N-(2-amino-2-oxoethyl)-4-bromo-N-butyl-1-propan-2-ylpyrrole-2-carboxamide
CID 60956302
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
CID 63929907
4-bromo-N-(4-hydroxyphenyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 43640162

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid (CID 60831562) is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid?
The InChIKey is ALDRBJCIYFVZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-8(2)15-6-10(14)5-11(15)13(19)16(9(3)4)7-12(17)18/h5-6,8-9H,7H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid?
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid has a molecular weight of 331.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).