(2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid

C12H15FN2O3 — CID 7591263

IUPAC(2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCCN[C@H](CC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-2-14-10(12(17)18)7-11(16)15-9-5-3-8(13)4-6-9/h3-6,10,14H,2,7H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyYWLAGJOLQHOJFT-SNVBAGLBSA-N
MW254.26 g/mol
LogP1.22
Rot. Bonds6

About (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid

(2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 7591263) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid
PubChem CID7591263
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESCCN[C@H](CC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-2-14-10(12(17)18)7-11(16)15-9-5-3-8(13)4-6-9/h3-6,10,14H,2,7H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyYWLAGJOLQHOJFT-SNVBAGLBSA-N
XLogP1.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
3-(aminomethyl)-N-(4-fluorophenyl)pentanamide
CID 81071989
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 2832938
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 7591263) is (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid is CCN[C@H](CC(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is YWLAGJOLQHOJFT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-2-14-10(12(17)18)7-11(16)15-9-5-3-8(13)4-6-9/h3-6,10,14H,2,7H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid?
(2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(ethylamino)-4-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7591263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).