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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Related Compounds

2-[(4-ethylphenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 103995670
2-[(2,6-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 107687977
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 114343332
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
2-[3-methylbutanoyl(2-methylpropyl)amino]acetic acid
CID 62033717
2-[[2-(aminomethyl)pyridine-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 114326521
2-[2,3-dihydro-1H-indene-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120686044
2-[2-methylpropyl(thieno[3,2-b]thiophene-5-carbonyl)amino]acetic acid
CID 80733670
2-[2-methylpropyl-(6-oxopyran-3-carbonyl)amino]acetic acid
CID 55147819
2-[2-methylpropyl-(1-propan-2-ylpyrrole-2-carbonyl)amino]acetic acid
CID 63070679
2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid
CID 79802326

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).