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

C14H19FN2O3 — CID 43619579

IUPAC2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NCC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-7-14(2,13(19)20)16-9-12(18)17-11-6-4-5-10(15)8-11/h4-6,8,16H,3,7,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXFTMFGTWDJBTMG-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.00
Rot. Bonds7

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

2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid (PubChem CID 43619579) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid
PubChem CID43619579
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NCC(=O)Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-7-14(2,13(19)20)16-9-12(18)17-11-6-4-5-10(15)8-11/h4-6,8,16H,3,7,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXFTMFGTWDJBTMG-UHFFFAOYSA-N
XLogP2.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Phenylamino)butanoic acid
CID 266764
N-phenylvaline
CID 10867191
N-[(2-fluorophenyl)carbamoyl]-L-valine
CID 946864
(R)-2-[(S)-3-(4-Fluoro-phenyl)-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid
CID 44460588
(2S,3R)-2-(3-(2-fluorophenyl)ureido)-3-methylpentanoic acid
CID 16405314
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 24686325
(S)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid
CID 942821
N-(4-phenylpiperazine-1-carbonyl)-L-leucine
CID 664093
(R)-2-[(S)-10-Amino-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-decylamino]-propionic acid
CID 9826286
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-nonylamino]-propionic acid
CID 10049292
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-undecylamino]-propionic acid
CID 15487436
L-Leucine, N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, dihydrochloride
CID 3044579

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid (CID 43619579) is 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid is CCCC(C)(NCC(=O)Nc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid?
The InChIKey is XFTMFGTWDJBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-7-14(2,13(19)20)16-9-12(18)17-11-6-4-5-10(15)8-11/h4-6,8,16H,3,7,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid?
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.00, 7 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-methylpentanoic acid is sourced from PubChem (CID 43619579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).