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

C12H21NO5 — CID 56630595

IUPAC3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
SMILESCC1(C)OCC(C)(C)[C@H](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)/t9-/m0/s1
InChIKeyDIJFLMYTVZNQAU-VIFPVBQESA-N
MW259.30 g/mol
LogP0.75
Rot. Bonds4

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

3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid (PubChem CID 56630595) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
PubChem CID56630595
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
SMILESCC1(C)OCC(C)(C)[C@H](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)/t9-/m0/s1
InChIKeyDIJFLMYTVZNQAU-VIFPVBQESA-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

Pantothenic Acid
CID 6613
Sodium Pantothenate
CID 23679004
(+-)-Pantothenic acid
CID 988
(R)-Pantothenate
CID 167945
Pantothenate
CID 5191579
Panthenol triacetate, (+)-
CID 11681493
Panthenyl Ethyl Ether Acetate
CID 71587444
Panthenol triacetate, (+-)-
CID 9797624
L-Pantothenic acid
CID 5748353
3-[[(2R)-2-hydroxy-4-methoxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 145987669
beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, methyl ester, (R)-
CID 135189
3-[[(2S,4R)-2-(2,2-dimethylpropanoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129218840

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid (CID 56630595) is 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid is CC1(C)OCC(C)(C)[C@H](C(=O)NCCC(=O)O)O1.
What is the InChIKey of 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid?
The InChIKey is DIJFLMYTVZNQAU-VIFPVBQESA-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)/t9-/m0/s1.
What are the key properties of 3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid?
3-[[(4R)-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-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 56630595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).