(2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid

C11H17NO5 — CID 28790136

IUPAC(2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-3-7(2)9(11(14)15)12-10(13)8-6-16-4-5-17-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,9-/m0/s1
InChIKeyWWFGYYCUOODGGI-CBAPKCEASA-N
MW243.26 g/mol
LogP0.49
Rot. Bonds5

About (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid

(2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid (PubChem CID 28790136) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid
PubChem CID28790136
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1=COCCO1)C(=O)O
InChIInChI=1S/C11H17NO5/c1-3-7(2)9(11(14)15)12-10(13)8-6-16-4-5-17-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,9-/m0/s1
InChIKeyWWFGYYCUOODGGI-CBAPKCEASA-N
XLogP0.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid (CID 28790136) is (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1=COCCO1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid?
The InChIKey is WWFGYYCUOODGGI-CBAPKCEASA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-7(2)9(11(14)15)12-10(13)8-6-16-4-5-17-8/h6-7,9H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid?
(2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 28790136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).