[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

C20H21F2NO5 — CID 9309259

IUPAC[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)O[C@@H](C)C(=O)Nc2c(F)cccc2F)c1OC
InChIInChI=1S/C20H21F2NO5/c1-12(20(25)23-18-14(21)7-5-8-15(18)22)28-17(24)11-10-13-6-4-9-16(26-2)19(13)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyBAYLGKQSGXWEJG-LBPRGKRZSA-N
MW393.39 g/mol
LogP3.48
Rot. Bonds8

About [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 9309259) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID9309259
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)O[C@@H](C)C(=O)Nc2c(F)cccc2F)c1OC
InChIInChI=1S/C20H21F2NO5/c1-12(20(25)23-18-14(21)7-5-8-15(18)22)28-17(24)11-10-13-6-4-9-16(26-2)19(13)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25)/t12-/m0/s1
InChIKeyBAYLGKQSGXWEJG-LBPRGKRZSA-N
XLogP3.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309290
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385326
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423168
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309288
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423169
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309237
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061418
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55508959
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 8850905
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (CID 9309259) is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)O[C@@H](C)C(=O)Nc2c(F)cccc2F)c1OC.
What is the InChIKey of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is BAYLGKQSGXWEJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-12(20(25)23-18-14(21)7-5-8-15(18)22)28-17(24)11-10-13-6-4-9-16(26-2)19(13)27-3/h4-9,12H,10-11H2,1-3H3,(H,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 393.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 9309259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).