2-(oxan-4-ylcarbamoylamino)pentanedioic acid

C11H18N2O6 — CID 61202775

IUPAC2-(oxan-4-ylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC1CCOCC1)C(=O)O
InChIInChI=1S/C11H18N2O6/c14-9(15)2-1-8(10(16)17)13-11(18)12-7-3-5-19-6-4-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyXJZFOQOXVZVETI-UHFFFAOYSA-N
MW274.27 g/mol
LogP-0.22
Rot. Bonds6

About 2-(oxan-4-ylcarbamoylamino)pentanedioic acid

2-(oxan-4-ylcarbamoylamino)pentanedioic acid (PubChem CID 61202775) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-(oxan-4-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(oxan-4-ylcarbamoylamino)pentanedioic acid
PubChem CID61202775
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name2-(oxan-4-ylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC1CCOCC1)C(=O)O
InChIInChI=1S/C11H18N2O6/c14-9(15)2-1-8(10(16)17)13-11(18)12-7-3-5-19-6-4-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyXJZFOQOXVZVETI-UHFFFAOYSA-N
XLogP-0.22
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 107826347
(2R)-3-hydroxy-2-(oxan-4-ylcarbamoylamino)propanoic acid
CID 80756963
(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid
CID 61402901
2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
CID 61198418
4-methyl-2-(oxan-4-ylcarbamoylamino)pentanoic acid
CID 61202405
5-(oxan-4-ylcarbamoylamino)hexanoic acid
CID 82844829
(2S)-4-hydroxy-2-(oxolan-3-ylcarbamoylamino)butanoic acid
CID 107823850
4-amino-5-(oxan-4-ylamino)-5-oxopentanoic acid
CID 64896395
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
(2S)-2-(oxolan-3-ylcarbamoylamino)hexanoic acid
CID 107144880
(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 63707575
(2R)-5-amino-2-(cyclooctylcarbamoylamino)-5-oxopentanoic acid
CID 107830466

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(oxan-4-ylcarbamoylamino)pentanedioic acid (CID 61202775) is 2-(oxan-4-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(oxan-4-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(oxan-4-ylcarbamoylamino)pentanedioic acid is O=C(O)CCC(NC(=O)NC1CCOCC1)C(=O)O.
What is the InChIKey of 2-(oxan-4-ylcarbamoylamino)pentanedioic acid?
The InChIKey is XJZFOQOXVZVETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6/c14-9(15)2-1-8(10(16)17)13-11(18)12-7-3-5-19-6-4-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 2-(oxan-4-ylcarbamoylamino)pentanedioic acid?
2-(oxan-4-ylcarbamoylamino)pentanedioic acid has a molecular weight of 274.27 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61202775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).