3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid

C9H17NO4 — CID 106658180

IUPAC3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid
SMILESCC1(C)OCC(NCCC(=O)O)CO1
InChIInChI=1S/C9H17NO4/c1-9(2)13-5-7(6-14-9)10-4-3-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyLEJDJZDBZBBKEU-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.20
Rot. Bonds4

About 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid

3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid (PubChem CID 106658180) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid
PubChem CID106658180
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid
SMILESCC1(C)OCC(NCCC(=O)O)CO1
InChIInChI=1S/C9H17NO4/c1-9(2)13-5-7(6-14-9)10-4-3-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyLEJDJZDBZBBKEU-UHFFFAOYSA-N
XLogP0.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-N-methylpropanamide
CID 106658723
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]acetamide
CID 106658128
3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 106658991
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-2-methylpropanamide
CID 106658087
3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 112681935
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]methanesulfonamide
CID 106658151
2,2-dimethyl-N-(3-methylsulfinylpropyl)-1,3-dioxan-5-amine
CID 106659028
3-[(4,4-dimethylcycloheptyl)amino]propanoic acid
CID 65084019
N-(2-cyclopentylethyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658581
N-(2,2-dimethyl-1,3-dioxan-5-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106658058
3-(oxan-3-ylamino)propanoic acid
CID 63363556
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-methylbenzamide
CID 106658655

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid (CID 106658180) is 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid is CC1(C)OCC(NCCC(=O)O)CO1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid?
The InChIKey is LEJDJZDBZBBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-9(2)13-5-7(6-14-9)10-4-3-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid?
3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]propanoic acid is sourced from PubChem (CID 106658180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).