2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid

C16H17BrN2O3 — CID 119201669

IUPAC2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cc(Br)cn1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H17BrN2O3/c1-3-16(15(21)22,11-7-5-4-6-8-11)18-14(20)13-9-12(17)10-19(13)2/h4-10H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyYGLFERUZGJJFAN-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.91
Rot. Bonds5

About 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid

2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid (PubChem CID 119201669) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid
PubChem CID119201669
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cc(Br)cn1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H17BrN2O3/c1-3-16(15(21)22,11-7-5-4-6-8-11)18-14(20)13-9-12(17)10-19(13)2/h4-10H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyYGLFERUZGJJFAN-UHFFFAOYSA-N
XLogP2.91
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid (CID 119201669) is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid is CCC(NC(=O)c1cc(Br)cn1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid?
The InChIKey is YGLFERUZGJJFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-3-16(15(21)22,11-7-5-4-6-8-11)18-14(20)13-9-12(17)10-19(13)2/h4-10H,3H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid?
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid has a molecular weight of 365.23 g/mol, XLogP of 2.91, 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-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).