3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid

C9H19NO3 — CID 112590553

IUPAC3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid
SMILESCC(C)(C)OCCNCCC(=O)O
InChIInChI=1S/C9H19NO3/c1-9(2,3)13-7-6-10-5-4-8(11)12/h10H,4-7H2,1-3H3,(H,11,12)
InChIKeyIUQHTBIMPOJIJU-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.87
Rot. Bonds6

About 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid

3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid (PubChem CID 112590553) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid
PubChem CID112590553
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid
SMILESCC(C)(C)OCCNCCC(=O)O
InChIInChI=1S/C9H19NO3/c1-9(2,3)13-7-6-10-5-4-8(11)12/h10H,4-7H2,1-3H3,(H,11,12)
InChIKeyIUQHTBIMPOJIJU-UHFFFAOYSA-N
XLogP0.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid (CID 112590553) is 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid is CC(C)(C)OCCNCCC(=O)O.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid?
The InChIKey is IUQHTBIMPOJIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2,3)13-7-6-10-5-4-8(11)12/h10H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid?
3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid has a molecular weight of 189.25 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoic acid is sourced from PubChem (CID 112590553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).