2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid

C17H22N2O4 — CID 166214093

IUPAC2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)C1CCN(c2ccc(C)cc2)C1=O)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-4-17(3,16(22)23)18-14(20)13-9-10-19(15(13)21)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3,(H,18,20)(H,22,23)
InChIKeyHIGWDYXFISWGQZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.72
Rot. Bonds5

About 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid

2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 166214093) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID166214093
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)C1CCN(c2ccc(C)cc2)C1=O)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-4-17(3,16(22)23)18-14(20)13-9-10-19(15(13)21)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3,(H,18,20)(H,22,23)
InChIKeyHIGWDYXFISWGQZ-UHFFFAOYSA-N
XLogP1.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187687
N-(2-hydroxypropyl)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 110902995
N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 119572133
N-tert-butyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 42863344
1-(4-fluorophenyl)-N-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 42853639
1-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797712
1-(4-methylphenyl)-2-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 60566003
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
(3R)-1-(4-fluorophenyl)-N-[2-(4-methylphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 95056114
2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125153572
1-(4-chlorophenyl)-N-(2-ethyl-2-hydroxybutyl)-2-oxopyrrolidine-3-carboxamide
CID 111483243
N-(3-bromo-2-methylphenyl)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 86882791

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid (CID 166214093) is 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)C1CCN(c2ccc(C)cc2)C1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is HIGWDYXFISWGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-17(3,16(22)23)18-14(20)13-9-10-19(15(13)21)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3,(H,18,20)(H,22,23).
What are the key properties of 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid?
2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 166214093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).