(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid

C11H17NO7 — CID 114004692

IUPAC(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)C1COCCO1)C(=O)O
InChIInChI=1S/C11H17NO7/c1-17-9(13)3-2-7(11(15)16)12-10(14)8-6-18-4-5-19-8/h7-8H,2-6H2,1H3,(H,12,14)(H,15,16)/t7-,8?/m1/s1
InChIKeyTYXRLDOOKQSYDR-GVHYBUMESA-N
MW275.26 g/mol
LogP-1.08
Rot. Bonds6

About (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid

(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 114004692) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID114004692
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)C1COCCO1)C(=O)O
InChIInChI=1S/C11H17NO7/c1-17-9(13)3-2-7(11(15)16)12-10(14)8-6-18-4-5-19-8/h7-8H,2-6H2,1H3,(H,12,14)(H,15,16)/t7-,8?/m1/s1
InChIKeyTYXRLDOOKQSYDR-GVHYBUMESA-N
XLogP-1.08
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,4-dioxane-2-carbonylamino)hexanedioic acid
CID 107831481
(2S)-5-methoxy-2-(morpholine-2-carbonylamino)-5-oxopentanoic acid
CID 107824146
2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786592
(2S)-5-methoxy-5-oxo-2-[1-(oxolan-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107829261
(2S)-2-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829269
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786792
N-[(2R)-1-hydroxypropan-2-yl]-1,4-dioxane-2-carboxamide
CID 79028059
N-(1-amino-4-methylpentan-3-yl)-1,4-dioxane-2-carboxamide
CID 106356890
2-[[(2S)-oxolane-2-carbonyl]amino]pentanedioic acid
CID 104855552
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
(2R)-5-methoxy-2-(morpholin-4-ylcarbamoylamino)-5-oxopentanoic acid
CID 107828725

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid (CID 114004692) is (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)C1COCCO1)C(=O)O.
What is the InChIKey of (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is TYXRLDOOKQSYDR-GVHYBUMESA-N. The full InChI is InChI=1S/C11H17NO7/c1-17-9(13)3-2-7(11(15)16)12-10(14)8-6-18-4-5-19-8/h7-8H,2-6H2,1H3,(H,12,14)(H,15,16)/t7-,8?/m1/s1.
What are the key properties of (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
(2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 275.26 g/mol, XLogP of -1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,4-dioxane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 114004692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).