(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid

C18H26F2N2O3 — CID 7592581

IUPAC(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](CC)CN[C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C18H26F2N2O3/c1-3-5-6-12(4-2)11-21-16(18(24)25)10-17(23)22-15-8-7-13(19)9-14(15)20/h7-9,12,16,21H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)/t12-,16-/m1/s1
InChIKeyUAMVQSCENRIJKN-MLGOLLRUSA-N
MW356.41 g/mol
LogP3.55
Rot. Bonds11

About (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid

(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid (PubChem CID 7592581) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
PubChem CID7592581
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@@H](CC)CN[C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C18H26F2N2O3/c1-3-5-6-12(4-2)11-21-16(18(24)25)10-17(23)22-15-8-7-13(19)9-14(15)20/h7-9,12,16,21H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)/t12-,16-/m1/s1
InChIKeyUAMVQSCENRIJKN-MLGOLLRUSA-N
XLogP3.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
2-(2-ethylhexylamino)-4-(3-fluoroanilino)-4-oxobutanoic acid
CID 18886235
(2R)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591787
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591781
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591783
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592582
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631780
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 7592033
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18592776
N-(2,4-difluorophenyl)hexanamide
CID 3484261

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid (CID 7592581) is (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid is CCCC[C@@H](CC)CN[C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The InChIKey is UAMVQSCENRIJKN-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-3-5-6-12(4-2)11-21-16(18(24)25)10-17(23)22-15-8-7-13(19)9-14(15)20/h7-9,12,16,21H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)/t12-,16-/m1/s1.
What are the key properties of (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid?
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid has a molecular weight of 356.41 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7592581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).