[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

C22H24F2N2O4 — CID 8882131

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H24F2N2O4/c1-13(25-20(28)14-5-7-15(8-6-14)22(2,3)4)21(29)30-12-19(27)26-18-10-9-16(23)11-17(18)24/h5-11,13H,12H2,1-4H3,(H,25,28)(H,26,27)/t13-/m0/s1
InChIKeyOTTWIHWCFVVOLL-ZDUSSCGKSA-N
MW418.44 g/mol
LogP3.56
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 8882131) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID8882131
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C22H24F2N2O4/c1-13(25-20(28)14-5-7-15(8-6-14)22(2,3)4)21(29)30-12-19(27)26-18-10-9-16(23)11-17(18)24/h5-11,13H,12H2,1-4H3,(H,25,28)(H,26,27)/t13-/m0/s1
InChIKeyOTTWIHWCFVVOLL-ZDUSSCGKSA-N
XLogP3.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484499
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 42965752
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882338
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882206
[2-(4-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563182
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 42939174
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (2S)-2-benzamidopropanoate
CID 7571839
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2362655
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882676
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882191
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570685

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (CID 8882131) is [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is OTTWIHWCFVVOLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-13(25-20(28)14-5-7-15(8-6-14)22(2,3)4)21(29)30-12-19(27)26-18-10-9-16(23)11-17(18)24/h5-11,13H,12H2,1-4H3,(H,25,28)(H,26,27)/t13-/m0/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 418.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 8882131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).