2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid

C13H23NO6 — CID 74317243

IUPAC2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
SMILESCC1(C)COC(CCNC(CCC(=O)O)C(=O)O)OC1
InChIInChI=1S/C13H23NO6/c1-13(2)7-19-11(20-8-13)5-6-14-9(12(17)18)3-4-10(15)16/h9,11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyASLFLZOHIMUZDE-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.68
Rot. Bonds8

About 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid

2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid (PubChem CID 74317243) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
PubChem CID74317243
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid
SMILESCC1(C)COC(CCNC(CCC(=O)O)C(=O)O)OC1
InChIInChI=1S/C13H23NO6/c1-13(2)7-19-11(20-8-13)5-6-14-9(12(17)18)3-4-10(15)16/h9,11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyASLFLZOHIMUZDE-UHFFFAOYSA-N
XLogP0.68
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
The IUPAC name of 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid (CID 74317243) is 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
The canonical SMILES for 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid is CC1(C)COC(CCNC(CCC(=O)O)C(=O)O)OC1.
What is the InChIKey of 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
The InChIKey is ASLFLZOHIMUZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2)7-19-11(20-8-13)5-6-14-9(12(17)18)3-4-10(15)16/h9,11,14H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid?
2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid has a molecular weight of 289.33 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioic acid is sourced from PubChem (CID 74317243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).