2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid

C16H19NO3 — CID 140634949

IUPAC2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid
SMILESCCON(c1cccc2ccccc12)C(C)(C)C(=O)O
InChIInChI=1S/C16H19NO3/c1-4-20-17(16(2,3)15(18)19)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyHRJAJHGLOZDUIX-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.46
Rot. Bonds5

About 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid

2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid (PubChem CID 140634949) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid
PubChem CID140634949
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid
SMILESCCON(c1cccc2ccccc12)C(C)(C)C(=O)O
InChIInChI=1S/C16H19NO3/c1-4-20-17(16(2,3)15(18)19)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyHRJAJHGLOZDUIX-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid (CID 140634949) is 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid is CCON(c1cccc2ccccc12)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid?
The InChIKey is HRJAJHGLOZDUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-17(16(2,3)15(18)19)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid?
2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 140634949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).