3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid

C17H19BrN2O3 — CID 119254949

IUPAC3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCC(C)n1cc(Br)cc1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19BrN2O3/c1-11(2)20-10-13(18)8-15(20)16(21)19-9-14(17(22)23)12-6-4-3-5-7-12/h3-8,10-11,14H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyRFLYQYXKSVMTQO-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.43
Rot. Bonds6

About 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid

3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 119254949) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID119254949
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCC(C)n1cc(Br)cc1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19BrN2O3/c1-11(2)20-10-13(18)8-15(20)16(21)19-9-14(17(22)23)12-6-4-3-5-7-12/h3-8,10-11,14H,9H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyRFLYQYXKSVMTQO-UHFFFAOYSA-N
XLogP3.43
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid (CID 119254949) is 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid is CC(C)n1cc(Br)cc1C(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is RFLYQYXKSVMTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-11(2)20-10-13(18)8-15(20)16(21)19-9-14(17(22)23)12-6-4-3-5-7-12/h3-8,10-11,14H,9H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 379.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).