2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

C13H17FN2O3 — CID 79791972

IUPAC2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-13(2,12(18)19)15-8-11(17)16-10-6-4-5-9(14)7-10/h4-7,15H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYOYZGYZGYWVWAH-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.61
Rot. Bonds6

About 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79791972) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79791972
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-13(2,12(18)19)15-8-11(17)16-10-6-4-5-9(14)7-10/h4-7,15H,3,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYOYZGYZGYWVWAH-UHFFFAOYSA-N
XLogP1.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid
CID 43619579
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789138
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719
N-(3-fluorophenyl)-2-(2-methylpentan-3-ylamino)acetamide
CID 54954669
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789124
2-(3,3-dimethylbutan-2-ylamino)-N-(3-fluorophenyl)acetamide
CID 115626967
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801477
N-ethyl-2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]acetamide
CID 43401714
2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790725
2-(2-ethylanilino)-N-(3-fluorophenyl)acetamide
CID 9105176
N-(3,4-dimethylphenyl)-2-(3-fluoroanilino)acetamide
CID 9098883

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79791972) is 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)Nc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is YOYZGYZGYWVWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-13(2,12(18)19)15-8-11(17)16-10-6-4-5-9(14)7-10/h4-7,15H,3,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79791972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).