2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid

C13H20N2O3 — CID 121499346

IUPAC2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCCc1ccc(C(=O)N(CC(=O)O)CC(C)C)[nH]1
InChIInChI=1S/C13H20N2O3/c1-4-10-5-6-11(14-10)13(18)15(7-9(2)3)8-12(16)17/h5-6,9,14H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyXICGITFXVRQIFF-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.76
Rot. Bonds6

About 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid

2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 121499346) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid
PubChem CID121499346
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCCc1ccc(C(=O)N(CC(=O)O)CC(C)C)[nH]1
InChIInChI=1S/C13H20N2O3/c1-4-10-5-6-11(14-10)13(18)15(7-9(2)3)8-12(16)17/h5-6,9,14H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyXICGITFXVRQIFF-UHFFFAOYSA-N
XLogP1.76
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid (CID 121499346) is 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid is CCc1ccc(C(=O)N(CC(=O)O)CC(C)C)[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is XICGITFXVRQIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-10-5-6-11(14-10)13(18)15(7-9(2)3)8-12(16)17/h5-6,9,14H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid?
2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-pyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 121499346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).