2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid

C21H24N2O4 — CID 119133692

IUPAC2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid
SMILESCC(C)(CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-21(2,20(26)27)14-18(24)23-17-10-8-16(9-11-17)19(25)22-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyMCSOEABPKJQZGO-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.10
Rot. Bonds8

About 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid

2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid (PubChem CID 119133692) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid
PubChem CID119133692
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid
SMILESCC(C)(CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-21(2,20(26)27)14-18(24)23-17-10-8-16(9-11-17)19(25)22-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyMCSOEABPKJQZGO-UHFFFAOYSA-N
XLogP3.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylethyl)-4-(3-phenylpropanoylamino)benzamide
CID 1296529
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
4-[4-(methylamino)butanoylamino]-N-(2-phenylethyl)benzamide
CID 119749170
N-[2-(4-fluorophenyl)ethyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119562
4-(4-aminobutanoylamino)-N-(2-phenylethyl)benzamide
CID 119303517
2,2-dimethyl-4-oxo-4-[4-[4-(3-phenylpropanoylamino)phenyl]phenyl]butanoic acid
CID 143314249
N-(2-acetamidoethyl)-4-(4-phenylbutanoylamino)benzamide
CID 121062141
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 119222892
4-(cyclopropylcarbamoylamino)-N-(2-phenylethyl)benzamide
CID 39884786
tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280927
4-(2-aminopentanoylamino)-N-(2-phenylethyl)benzamide
CID 119303509

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid (CID 119133692) is 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid is CC(C)(CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid?
The InChIKey is MCSOEABPKJQZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2,20(26)27)14-18(24)23-17-10-8-16(9-11-17)19(25)22-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid?
2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[4-(2-phenylethylcarbamoyl)anilino]butanoic acid is sourced from PubChem (CID 119133692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).