3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C12H21NO5 — CID 18938517

IUPAC3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)NCCC(=O)O)O1
InChIInChI=1S/C12H21NO5/c1-11(2)7-17-12(3,4)18-9(11)10(16)13-6-5-8(14)15/h9H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyDIJFLMYTVZNQAU-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.75
Rot. Bonds4

About 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 18938517) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID18938517
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)NCCC(=O)O)O1
InChIInChI=1S/C12H21NO5/c1-11(2)7-17-12(3,4)18-9(11)10(16)13-6-5-8(14)15/h9H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyDIJFLMYTVZNQAU-UHFFFAOYSA-N
XLogP0.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 170974240
3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoic acid
CID 151655517
N-[3-(2-aminoanilino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 19893675
methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
CID 162512945
methyl 2-[[2-hydroxy-4-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]butanoyl]amino]acetate
CID 118353366
(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 118353369
5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67794982
(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
CID 155145327
3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546
(4S)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 11252443
3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893722

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 18938517) is 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CC1(C)OCC(C)(C)C(C(=O)NCCC(=O)O)O1.
What is the InChIKey of 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is DIJFLMYTVZNQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2)7-17-12(3,4)18-9(11)10(16)13-6-5-8(14)15/h9H,5-7H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 18938517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).