2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid

C15H22N2O4 — CID 119136993

IUPAC2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCCc1c(C(=O)NC(C(=O)O)C(C)C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H22N2O4/c1-6-10-11(9(5)18)8(4)16-13(10)14(19)17-12(7(2)3)15(20)21/h7,12,16H,6H2,1-5H3,(H,17,19)(H,20,21)
InChIKeyDEHABLTUAHNTHV-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.93
Rot. Bonds6

About 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid

2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119136993) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119136993
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCCc1c(C(=O)NC(C(=O)O)C(C)C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H22N2O4/c1-6-10-11(9(5)18)8(4)16-13(10)14(19)17-12(7(2)3)15(20)21/h7,12,16H,6H2,1-5H3,(H,17,19)(H,20,21)
InChIKeyDEHABLTUAHNTHV-UHFFFAOYSA-N
XLogP1.93
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 119136993) is 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CCc1c(C(=O)NC(C(=O)O)C(C)C)[nH]c(C)c1C(C)=O.
What is the InChIKey of 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is DEHABLTUAHNTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-6-10-11(9(5)18)8(4)16-13(10)14(19)17-12(7(2)3)15(20)21/h7,12,16H,6H2,1-5H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119136993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).