3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid

C17H25NO3 — CID 120687231

IUPAC3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
SMILESCCc1ccc(C(C)(C)C(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-6-13-7-9-14(10-8-13)17(3,4)16(21)18(5)11-12(2)15(19)20/h7-10,12H,6,11H2,1-5H3,(H,19,20)
InChIKeyORJPSNCMIFDDHC-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.71
Rot. Bonds6

About 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid

3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 120687231) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID120687231
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
SMILESCCc1ccc(C(C)(C)C(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-6-13-7-9-14(10-8-13)17(3,4)16(21)18(5)11-12(2)15(19)20/h7-10,12H,6,11H2,1-5H3,(H,19,20)
InChIKeyORJPSNCMIFDDHC-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228626
2-methyl-3-[methyl-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119228005
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228484
3-[[2-(2-fluorophenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228737
3-[(2,2-dimethyl-5-phenylpentanoyl)-methylamino]-2-methylpropanoic acid
CID 119228008
N-(2-cyanopropyl)-N,2-dimethyl-2-phenylpropanamide
CID 54990418
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
2-(4-aminophenyl)-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 80556874
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
1-[2-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689268
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid (CID 120687231) is 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid is CCc1ccc(C(C)(C)C(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is ORJPSNCMIFDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-13-7-9-14(10-8-13)17(3,4)16(21)18(5)11-12(2)15(19)20/h7-10,12H,6,11H2,1-5H3,(H,19,20).
What are the key properties of 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120687231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).