3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid

C23H26N2O4 — CID 120540910

IUPAC3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2(C)CCCN2C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H26N2O4/c1-16(21(27)28)15-17-9-11-19(12-10-17)24-22(29)23(2)13-6-14-25(23)20(26)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyZJFLMPTZVHYZOZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.58
Rot. Bonds6

About 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid

3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid (PubChem CID 120540910) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid
PubChem CID120540910
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)C2(C)CCCN2C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C23H26N2O4/c1-16(21(27)28)15-17-9-11-19(12-10-17)24-22(29)23(2)13-6-14-25(23)20(26)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyZJFLMPTZVHYZOZ-UHFFFAOYSA-N
XLogP3.58
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoyl-2-methyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 154780029
1-benzoyl-N-(4-cyclopentylsulfonylphenyl)-2-methylpyrrolidine-2-carboxamide
CID 167910630
1-benzoyl-N-[3-(carbamoylamino)phenyl]-2-methylpyrrolidine-2-carboxamide
CID 136526263
3-[4-[(1-ethylcyclopentanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541391
6-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]hexanoic acid
CID 75383687
N-(3-aminopropyl)-1-benzoyl-2-methylpyrrolidine-2-carboxamide
CID 119407893
N-(2-amino-1-cyclopropylethyl)-1-benzoyl-2-methylpyrrolidine-2-carboxamide
CID 119616462
N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
CID 46948137
3-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 120541290
N-(4-aminocyclohexyl)-1-benzoyl-2-methylpyrrolidine-2-carboxamide
CID 119477845
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
cyclopropylmethyl 2-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]acetate
CID 56805895

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid (CID 120540910) is 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)C2(C)CCCN2C(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid?
The InChIKey is ZJFLMPTZVHYZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(21(27)28)15-17-9-11-19(12-10-17)24-22(29)23(2)13-6-14-25(23)20(26)18-7-4-3-5-8-18/h3-5,7-12,16H,6,13-15H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid?
3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120540910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).