2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

C15H22N2O3 — CID 79789622

IUPAC2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-15(4,14(19)20)16-9-13(18)17-12-8-10(2)6-7-11(12)3/h6-8,16H,5,9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyCCHZULOCDSIQER-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.08
Rot. Bonds6

About 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79789622) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79789622
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-5-15(4,14(19)20)16-9-13(18)17-12-8-10(2)6-7-11(12)3/h6-8,16H,5,9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyCCHZULOCDSIQER-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791570
2-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791574
2-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79788659
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789124
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821167
2-amino-N-(2,5-dimethylphenyl)-2-methylbutanamide
CID 79797135
2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid
CID 79798787
(3S)-N-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 8867596
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79789622) is 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is CCHZULOCDSIQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-15(4,14(19)20)16-9-13(18)17-12-8-10(2)6-7-11(12)3/h6-8,16H,5,9H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79789622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).