2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid

C15H22N2O3 — CID 43468395

IUPAC2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCc1cccc(C)c1NC(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(15(19)20)16-8-12(18)17-14-10(3)6-5-7-11(14)4/h5-7,9,13,16H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyBWARGJPDELIKMP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.94
Rot. Bonds6

About 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid

2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid (PubChem CID 43468395) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
PubChem CID43468395
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESCc1cccc(C)c1NC(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C15H22N2O3/c1-9(2)13(15(19)20)16-8-12(18)17-14-10(3)6-5-7-11(14)4/h5-7,9,13,16H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyBWARGJPDELIKMP-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)acetamide
CID 21430532
(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099909
3-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
CID 63402183
N-(2,6-dimethylphenyl)-2-[(2-hydroxy-1-phenylethyl)amino]acetamide
CID 110012993
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
2-[[(2S)-butan-2-yl]amino]-N-(2-chloro-6-methylphenyl)acetamide
CID 124514697
N-(2,6-dimethylphenyl)-3-(propan-2-ylamino)propanamide
CID 54924858
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid (CID 43468395) is 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid is Cc1cccc(C)c1NC(=O)CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
The InChIKey is BWARGJPDELIKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)13(15(19)20)16-8-12(18)17-14-10(3)6-5-7-11(14)4/h5-7,9,13,16H,8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid?
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).