2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

C14H19ClN2O3 — CID 79791570

IUPAC2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-11-7-10(15)6-5-9(11)2/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUOBQTYKPLNSAKN-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.43
Rot. Bonds6

About 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79791570) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79791570
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-11-7-10(15)6-5-9(11)2/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyUOBQTYKPLNSAKN-UHFFFAOYSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791574
2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789622
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-(5-chloro-2-methylphenyl)-2-(2,2-dimethylpropylamino)acetamide
CID 61165845
methyl 2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]amino]-2-methylbutanoate
CID 56792966
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719
2-(4-chloro-2-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 26507073
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789124
N-(5-chloro-2-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)amino]acetamide
CID 65106525
2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790533
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79791570) is 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1cc(Cl)ccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is UOBQTYKPLNSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-11-7-10(15)6-5-9(11)2/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79791570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).