(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid

C10H15NO5 — CID 28789345

IUPAC(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C10H15NO5/c1-6(2)8(10(13)14)11-9(12)7-5-15-3-4-16-7/h5-6,8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t8-/m1/s1
InChIKeyAIJAWAQMYQBPOG-MRVPVSSYSA-N
MW229.23 g/mol
LogP0.10
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid

(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid (PubChem CID 28789345) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid
PubChem CID28789345
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C10H15NO5/c1-6(2)8(10(13)14)11-9(12)7-5-15-3-4-16-7/h5-6,8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t8-/m1/s1
InChIKeyAIJAWAQMYQBPOG-MRVPVSSYSA-N
XLogP0.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid (CID 28789345) is (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)C1=COCCO1)C(=O)O.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid?
The InChIKey is AIJAWAQMYQBPOG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-6(2)8(10(13)14)11-9(12)7-5-15-3-4-16-7/h5-6,8H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid?
(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 28789345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).