2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid

C12H25NO4 — CID 55004791

IUPAC2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid
SMILESCOCCN(C(C)COC)C(C(=O)O)C(C)C
InChIInChI=1S/C12H25NO4/c1-9(2)11(12(14)15)13(6-7-16-4)10(3)8-17-5/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeySISUXXOZBUYVOW-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.08
Rot. Bonds9

About 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid

2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid (PubChem CID 55004791) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid
PubChem CID55004791
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid
SMILESCOCCN(C(C)COC)C(C(=O)O)C(C)C
InChIInChI=1S/C12H25NO4/c1-9(2)11(12(14)15)13(6-7-16-4)10(3)8-17-5/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeySISUXXOZBUYVOW-UHFFFAOYSA-N
XLogP1.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid (CID 55004791) is 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid is COCCN(C(C)COC)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is SISUXXOZBUYVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-9(2)11(12(14)15)13(6-7-16-4)10(3)8-17-5/h9-11H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid?
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 247.33 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 55004791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).