3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid

C21H26N2O4 — CID 119210017

IUPAC3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(=O)c1cc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)n(C)c1
InChIInChI=1S/C21H26N2O4/c1-13(24)15-10-18(23(5)12-15)20(27)22-17(11-19(25)26)14-6-8-16(9-7-14)21(2,3)4/h6-10,12,17H,11H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyWWQZNPNEADGVSN-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.47
Rot. Bonds6

About 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid

3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid (PubChem CID 119210017) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
PubChem CID119210017
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(=O)c1cc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)n(C)c1
InChIInChI=1S/C21H26N2O4/c1-13(24)15-10-18(23(5)12-15)20(27)22-17(11-19(25)26)14-6-8-16(9-7-14)21(2,3)4/h6-10,12,17H,11H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyWWQZNPNEADGVSN-UHFFFAOYSA-N
XLogP3.47
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
CID 1473194
N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
CID 3553672
N-(3-methoxypropyl)-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
CID 3652603
N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide
CID 3751552
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 44454712
4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic Acid
CID 1485146
4-(cyclohexylcarbonyl)-N-[3-(dimethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 2766017
2-(2-benzoyl-1H-pyrrol-1-yl)-N-isopropylpropanamide
CID 3237590
2-(2-benzoyl-1H-pyrrol-1-yl)-N-propylacetamide
CID 3240246
4-[4-(tert-butyl)benzoyl]-N-[(E)-(dimethylamino)methylidene]-1H-pyrrole-2-carboxamide
CID 3741352
2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]-N-(4-methylbenzyl)acetamide
CID 16011794
2-(2-benzoyl-1H-pyrrol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 20889247

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
The IUPAC name of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid (CID 119210017) is 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
The canonical SMILES for 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid is CC(=O)c1cc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)n(C)c1.
What is the InChIKey of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
The InChIKey is WWQZNPNEADGVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13(24)15-10-18(23(5)12-15)20(27)22-17(11-19(25)26)14-6-8-16(9-7-14)21(2,3)4/h6-10,12,17H,11H2,1-5H3,(H,22,27)(H,25,26).
What are the key properties of 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid is sourced from PubChem (CID 119210017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).