2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid

C8H15NO4 — CID 151991789

IUPAC2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid
SMILESNCC[C@H]1OCC[C@@H](CC(=O)O)O1
InChIInChI=1S/C8H15NO4/c9-3-1-8-12-4-2-6(13-8)5-7(10)11/h6,8H,1-5,9H2,(H,10,11)/t6-,8-/m0/s1
InChIKeyUEVFKMCQKYWYRE-XPUUQOCRSA-N
MW189.21 g/mol
LogP-0.06
Rot. Bonds4

About 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid

2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid (PubChem CID 151991789) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid
PubChem CID151991789
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid
SMILESNCC[C@H]1OCC[C@@H](CC(=O)O)O1
InChIInChI=1S/C8H15NO4/c9-3-1-8-12-4-2-6(13-8)5-7(10)11/h6,8H,1-5,9H2,(H,10,11)/t6-,8-/m0/s1
InChIKeyUEVFKMCQKYWYRE-XPUUQOCRSA-N
XLogP-0.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4R,6R)-6-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid
CID 15045150
2-[(2S,4S)-2-aminooxan-4-yl]acetic acid
CID 129391535
2-(4-aminooxan-2-yl)acetic acid;hydrochloride
CID 154856623
1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone
CID 122379036
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
4-[5-(carboxymethyl)oxolan-2-yl]butanoic acid
CID 13220194
2-[3-(2-aminoethyl)cyclohexyl]acetic acid
CID 68626637
[2-[7-[4-(hydroxymethyl)-1,3-dioxan-2-yl]heptyl]-1,3-dioxan-4-yl]methanol
CID 11302020
2-[(2S,4S)-2-ethyloxan-4-yl]acetic acid
CID 95335801
2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
2-[4-(trifluoromethyl)oxan-2-yl]acetic acid
CID 164905433
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid (CID 151991789) is 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid is NCC[C@H]1OCC[C@@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid?
The InChIKey is UEVFKMCQKYWYRE-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H15NO4/c9-3-1-8-12-4-2-6(13-8)5-7(10)11/h6,8H,1-5,9H2,(H,10,11)/t6-,8-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid?
2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid has a molecular weight of 189.21 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(2-aminoethyl)-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 151991789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).