tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide

C20H27IN2O4 — CID 67716131

IUPACtert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide
SMILESC[n+]1cc(CCC(=O)OC(C)(N)C(=O)OC(C)(C)C)cc2ccccc21.[I-]
InChIInChI=1S/C20H27N2O4.HI/c1-19(2,3)26-18(24)20(4,21)25-17(23)11-10-14-12-15-8-6-7-9-16(15)22(5)13-14;/h6-9,12-13H,10-11,21H2,1-5H3;1H/q+1;/p-1
InChIKeyUJFQAXGOBOCZDL-UHFFFAOYSA-M
MW486.35 g/mol
LogP-0.84
Rot. Bonds5

About tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide

tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide (PubChem CID 67716131) has the molecular formula C20H27IN2O4 and a molecular weight of 486.35 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide
PubChem CID67716131
Molecular FormulaC20H27IN2O4
Molecular Weight486.35 g/mol
Exact Mass486.10
IUPAC Nametert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide
SMILESC[n+]1cc(CCC(=O)OC(C)(N)C(=O)OC(C)(C)C)cc2ccccc21.[I-]
InChIInChI=1S/C20H27N2O4.HI/c1-19(2,3)26-18(24)20(4,21)25-17(23)11-10-14-12-15-8-6-7-9-16(15)22(5)13-14;/h6-9,12-13H,10-11,21H2,1-5H3;1H/q+1;/p-1
InChIKeyUJFQAXGOBOCZDL-UHFFFAOYSA-M
XLogP-0.84
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide?
The IUPAC name of tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide (CID 67716131) is tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide.
What is the SMILES notation for tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide?
The canonical SMILES for tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide is C[n+]1cc(CCC(=O)OC(C)(N)C(=O)OC(C)(C)C)cc2ccccc21.[I-].
What is the InChIKey of tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide?
The InChIKey is UJFQAXGOBOCZDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N2O4.HI/c1-19(2,3)26-18(24)20(4,21)25-17(23)11-10-14-12-15-8-6-7-9-16(15)22(5)13-14;/h6-9,12-13H,10-11,21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide?
tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide has a molecular weight of 486.35 g/mol, XLogP of -0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[3-(1-methylquinolin-1-ium-3-yl)propanoyloxy]propanoate iodide is sourced from PubChem (CID 67716131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).