2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

C14H19FN2O3 — CID 79801719

IUPAC2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1ccc(C)c(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-10-6-5-9(2)11(15)7-10/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyKZYIFSCOWQLNKA-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.92
Rot. Bonds6

About 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79801719) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79801719
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1ccc(C)c(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-10-6-5-9(2)11(15)7-10/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyKZYIFSCOWQLNKA-UHFFFAOYSA-N
XLogP1.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
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-(ethylamino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 60641239
2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790725
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-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789622
2-amino-N-(3-fluoro-4-methylphenyl)-2-methylbutanamide
CID 79797233
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79801719) is 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1ccc(C)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is KZYIFSCOWQLNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-14(3,13(19)20)16-8-12(18)17-10-6-5-9(2)11(15)7-10/h5-7,16H,4,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79801719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).