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

C13H16Cl2N2O3 — CID 79801477

IUPAC2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-3-13(2,12(19)20)16-7-10(18)17-11-8(14)5-4-6-9(11)15/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJLXJCRRQPQNTGK-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.77
Rot. Bonds6

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

2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79801477) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79801477
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-3-13(2,12(19)20)16-7-10(18)17-11-8(14)5-4-6-9(11)15/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyJLXJCRRQPQNTGK-UHFFFAOYSA-N
XLogP2.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801945
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-methyl-2-[[2-oxo-2-(2,4,6-triiodoanilino)ethyl]amino]butanoic acid
CID 79789607
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791570
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789138
2-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791574
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789124
2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790533
N-[2-(2,6-dichloroanilino)-2-oxoethyl]butanamide
CID 113001397
N-(2,6-dichlorophenyl)-2-(4-methylanilino)acetamide
CID 39445182
4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65467753

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79801477) is 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is JLXJCRRQPQNTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-3-13(2,12(19)20)16-7-10(18)17-11-8(14)5-4-6-9(11)15/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 319.19 g/mol, XLogP of 2.77, 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-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79801477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).