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

C14H20N2O4 — CID 119136328

IUPAC2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)NC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H20N2O4/c1-6(2)11(14(19)20)16-13(18)12-7(3)10(9(5)17)8(4)15-12/h6,11,15H,1-5H3,(H,16,18)(H,19,20)
InChIKeyIQWYDJVYKPXTDX-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.67
Rot. Bonds5

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

2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119136328) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119136328
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)NC(C(=O)O)C(C)C)c1C
InChIInChI=1S/C14H20N2O4/c1-6(2)11(14(19)20)16-13(18)12-7(3)10(9(5)17)8(4)15-12/h6,11,15H,1-5H3,(H,16,18)(H,19,20)
InChIKeyIQWYDJVYKPXTDX-UHFFFAOYSA-N
XLogP1.67
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136993
4-acetyl-3,5-dimethyl-N-(2-methyl-1-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 46530467
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120507986
(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695708
4-acetyl-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40953604
4-acetyl-3,5-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 134043470
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
CID 119209304
4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide
CID 94026516
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818774
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 51580711
4-acetyl-N-[furan-2-yl(phenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 134029345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid (CID 119136328) is 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is CC(=O)c1c(C)[nH]c(C(=O)NC(C(=O)O)C(C)C)c1C.
What is the InChIKey of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is IQWYDJVYKPXTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-6(2)11(14(19)20)16-13(18)12-7(3)10(9(5)17)8(4)15-12/h6,11,15H,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid?
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119136328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).