2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid

C13H15Cl2NO4 — CID 23886

IUPAC2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-7(2)12(13(18)19)16-11(17)6-20-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGPBUKZZLRKVOJZ-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.60
Rot. Bonds6

About 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 23886) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID23886
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl2NO4/c1-7(2)12(13(18)19)16-11(17)6-20-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGPBUKZZLRKVOJZ-UHFFFAOYSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid (CID 23886) is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is GPBUKZZLRKVOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-7(2)12(13(18)19)16-11(17)6-20-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 320.17 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).