[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate

C22H22Cl2F2N2O6 — CID 138632788

IUPAC[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](CCNC(=O)COc1ccc(Cl)c(F)c1)CNC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H22Cl2F2N2O6/c1-13(29)34-16(10-28-22(31)12-33-15-3-5-18(24)20(26)9-15)6-7-27-21(30)11-32-14-2-4-17(23)19(25)8-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,27,30)(H,28,31)/t16-/m0/s1
InChIKeyVXHGDDHUEGLBDF-INIZCTEOSA-N
MW519.33 g/mol
LogP3.28
Rot. Bonds12

About [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate (PubChem CID 138632788) has the molecular formula C22H22Cl2F2N2O6 and a molecular weight of 519.33 g/mol. Its IUPAC name is [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
PubChem CID138632788
Molecular FormulaC22H22Cl2F2N2O6
Molecular Weight519.33 g/mol
Exact Mass518.08
IUPAC Name[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](CCNC(=O)COc1ccc(Cl)c(F)c1)CNC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H22Cl2F2N2O6/c1-13(29)34-16(10-28-22(31)12-33-15-3-5-18(24)20(26)9-15)6-7-27-21(30)11-32-14-2-4-17(23)19(25)8-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,27,30)(H,28,31)/t16-/m0/s1
InChIKeyVXHGDDHUEGLBDF-INIZCTEOSA-N
XLogP3.28
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[2-(methoxymethyl)phenoxy]acetyl]amino]butyl]acetamide
CID 155303129
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
(3S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-3-hydroxypentanamide
CID 166896196

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate?
The IUPAC name of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate (CID 138632788) is [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate.
What is the SMILES notation for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate?
The canonical SMILES for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate is CC(=O)O[C@@H](CCNC(=O)COc1ccc(Cl)c(F)c1)CNC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate?
The InChIKey is VXHGDDHUEGLBDF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2O6/c1-13(29)34-16(10-28-22(31)12-33-15-3-5-18(24)20(26)9-15)6-7-27-21(30)11-32-14-2-4-17(23)19(25)8-14/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,27,30)(H,28,31)/t16-/m0/s1.
What are the key properties of [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate?
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate has a molecular weight of 519.33 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate is sourced from PubChem (CID 138632788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).