(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate

C18H26F2N2O3 — CID 7592582

IUPAC(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
SMILESCCCC[C@H](CC)C[NH2+][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+/m0/s1
InChIKeyUAMVQSCENRIJKN-BLLLJJGKSA-N
MW356.41 g/mol
LogP1.19
Rot. Bonds11

About (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate

(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate (PubChem CID 7592582) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
PubChem CID7592582
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC Name(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
SMILESCCCC[C@H](CC)C[NH2+][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+/m0/s1
InChIKeyUAMVQSCENRIJKN-BLLLJJGKSA-N
XLogP1.19
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate with MolForge

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Related Compounds

(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7592556
(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7592514
N-(2,4-difluorophenyl)hexanamide
CID 3484261
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
1-(2,4-difluorophenyl)-4-ethyloctan-2-one
CID 64558686
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
N,N-bis(2-ethylhexyl)-2,4-difluorobenzamide
CID 91717598
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631780
3-[butyl(methylsulfonyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113136791

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate (CID 7592582) is (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate is CCCC[C@H](CC)C[NH2+][C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)[O-].
What is the InChIKey of (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
The InChIKey is UAMVQSCENRIJKN-BLLLJJGKSA-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+/m0/s1.
What are the key properties of (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate?
(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate has a molecular weight of 356.41 g/mol, XLogP of 1.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7592582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).