(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid

C21H20Cl2F2N2O6 — CID 138632179

IUPAC(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(CNC(=O)COc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C21H20Cl2F2N2O6/c22-15-3-1-13(7-17(15)24)32-10-19(28)26-6-5-12(21(30)31)9-27-20(29)11-33-14-2-4-16(23)18(25)8-14/h1-4,7-8,12H,5-6,9-11H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyDQDZJTBJQFIUOD-UHFFFAOYSA-N
MW505.30 g/mol
LogP3.05
Rot. Bonds12

About (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid (PubChem CID 138632179) has the molecular formula C21H20Cl2F2N2O6 and a molecular weight of 505.30 g/mol. Its IUPAC name is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
PubChem CID138632179
Molecular FormulaC21H20Cl2F2N2O6
Molecular Weight505.30 g/mol
Exact Mass504.07
IUPAC Name(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NCCC(CNC(=O)COc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C21H20Cl2F2N2O6/c22-15-3-1-13(7-17(15)24)32-10-19(28)26-6-5-12(21(30)31)9-27-20(29)11-33-14-2-4-16(23)18(25)8-14/h1-4,7-8,12H,5-6,9-11H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyDQDZJTBJQFIUOD-UHFFFAOYSA-N
XLogP3.05
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.30
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
CID 138632788
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-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
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
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
(2R)-2-[[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]amino]-4-(4-chlorophenoxy)butanoic acid
CID 155303446
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)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid?
The IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid (CID 138632179) is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid is O=C(COc1ccc(Cl)c(F)c1)NCCC(CNC(=O)COc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid?
The InChIKey is DQDZJTBJQFIUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O6/c22-15-3-1-13(7-17(15)24)32-10-19(28)26-6-5-12(21(30)31)9-27-20(29)11-33-14-2-4-16(23)18(25)8-14/h1-4,7-8,12H,5-6,9-11H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid?
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid has a molecular weight of 505.30 g/mol, XLogP of 3.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 138632179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).