[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C21H22F2N2O5 — CID 2642490

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H22F2N2O5/c1-13(2)18(25-21(28)30-11-14-7-4-3-5-8-14)20(27)29-12-17(26)24-19-15(22)9-6-10-16(19)23/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)(H,25,28)/t18-/m0/s1
InChIKeyBYFPHOLSMSPLOE-SFHVURJKSA-N
MW420.41 g/mol
LogP3.40
Rot. Bonds8

About [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 2642490) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID2642490
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H22F2N2O5/c1-13(2)18(25-21(28)30-11-14-7-4-3-5-8-14)20(27)29-12-17(26)24-19-15(22)9-6-10-16(19)23/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)(H,25,28)/t18-/m0/s1
InChIKeyBYFPHOLSMSPLOE-SFHVURJKSA-N
XLogP3.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-(4-fluoroanilino)-2-oxoethyl]carbamate
CID 24207949
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 4877159
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] benzoate
CID 7515010
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7533454
[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9552016
[3-Methyl-1-(2-m-tolylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 10927418
[3-Methyl-1-(2-p-tolylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 10960298
[3-Methyl-1-(2-phenylamino-ethylcarbamoyl)-butyl]-carbamic acid benzyl ester
CID 11025400
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25162333
Cbz-Ile-OGly-Sar-NHPh(2-Cl)
CID 24979323
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 24979731
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2561082

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 2642490) is [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is BYFPHOLSMSPLOE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-13(2)18(25-21(28)30-11-14-7-4-3-5-8-14)20(27)29-12-17(26)24-19-15(22)9-6-10-16(19)23/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)(H,25,28)/t18-/m0/s1.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 420.41 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 2642490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).