2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid

C13H20N2O3 — CID 43619096

IUPAC2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc(C)n1C)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-5-8-13(3,12(17)18)14-11(16)10-7-6-9(2)15(10)4/h6-7H,5,8H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyAPKFNPMEMIBSDT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.71
Rot. Bonds5

About 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid

2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 43619096) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
PubChem CID43619096
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1ccc(C)n1C)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-5-8-13(3,12(17)18)14-11(16)10-7-6-9(2)15(10)4/h6-7H,5,8H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyAPKFNPMEMIBSDT-UHFFFAOYSA-N
XLogP1.71
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid (CID 43619096) is 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)c1ccc(C)n1C)C(=O)O.
What is the InChIKey of 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is APKFNPMEMIBSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-8-13(3,12(17)18)14-11(16)10-7-6-9(2)15(10)4/h6-7H,5,8H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid?
2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 43619096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).